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  <doc>
    <id>62448</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>66</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>preprint</type>
    <publisherName>American Chemical Society (ACS)</publisherName>
    <publisherPlace>Washington, D.C.</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Atomate2: Modular workflows for materials science</title>
    <abstract language="eng">High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2’s improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science.</abstract>
    <parentTitle language="eng">ChemRxiv</parentTitle>
    <identifier type="doi">10.26434/chemrxiv-2025-tcr5h</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-624487</identifier>
    <identifier type="issn">2573-2293</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="RelatedIdentifier">https://nbn-resolving.org/urn:nbn:de:kobv:b43-635759</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Alex Ganose</author>
    <author>Hrushikesh Sahasrabuddhe</author>
    <author>Mark Asta</author>
    <author>Kevin Beck</author>
    <author>Tathagata Biswas</author>
    <author>Alexander Bonkowski</author>
    <author>Joana Bustamante</author>
    <author>Xin Chen</author>
    <author>Yuan Chiang</author>
    <author>Daryl Chrzan</author>
    <author>Jacob Clary</author>
    <author>Orion Cohen</author>
    <author>Christina Ertural</author>
    <author>Janine George</author>
    <author>Max Gallant</author>
    <author>Janine George</author>
    <author>Sophie Gerits</author>
    <author>Rhys Goodall</author>
    <author>Rishabh Guha</author>
    <author>Geoffroy Hautier</author>
    <author>Matthew Horton</author>
    <author>Aaron Kaplan</author>
    <author>Ryan Kingsbury</author>
    <author>Matthew Kuner</author>
    <author>Bryant Li</author>
    <author>Xavier Linn</author>
    <author>Matthew McDermott</author>
    <author> Rohith Srinivaas Mohanakrishnan</author>
    <author>Aakash Naik</author>
    <author>Jeffrey Neaton</author>
    <author>Kristin Persson</author>
    <author>Guido Petretto</author>
    <author>Thomas Purcell</author>
    <author>Francesco Ricci</author>
    <author>Benjamin Rich</author>
    <author>Janosh Riebesell</author>
    <author>Gian-Marco Rignanese</author>
    <author>Andrew Rosen</author>
    <author>Matthias Scheffler</author>
    <author>Jonathan Schmidt</author>
    <author>Jimmy-Xuan Shen</author>
    <author>Andrei Sobolev</author>
    <author>Ravishankar Sundararaman</author>
    <author>Cooper Tezak</author>
    <author>Victor Trinquet</author>
    <author>Joel Varley</author>
    <author>Derek Vigil-Fowler</author>
    <author>Duo Wang</author>
    <author>David Waroquiers</author>
    <author>Mingjian Wen</author>
    <author>Han Yang</author>
    <author>Hui Zheng</author>
    <author>Jiongzhi Zheng</author>
    <author>Zhuoying Zhu</author>
    <author>Anubhav Jain</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Automation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Digitalisation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Materials design</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine learning</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine learned interatomic potentials</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
    <collection role="institutes" number="">6.0 Abteilungsleitung und andere</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <collection role="unnumberedseries" number="">Preprints der BAM</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/62448/atomate2-modular-workflows-for-materials-science.pdf</file>
  </doc>
  <doc>
    <id>57887</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>poster</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Thermodynamic and Thermoelectric Properties of the Canfieldite,  (Ag8SnS6 ), in the Quasi-Harmonic Approximation</title>
    <abstract language="eng">Argyrodite-type materials have lately sparked a lot of research interest due to their thermoelectric properties.One promising candidate is canfieldite (Ag8SnS6), which has a Pna21 orthorhombic crystal structure at room temperature (RT). Recently, a new low-temperature (LT) phase transition of canfieldite at 120K has been found. Here, we investigate structural, vibrational and thermodynamic properties of Ag8SnS6 at room- and low-temperature employing density functional theory (DFT) and lattice dynamics computations. Thermal properties calculations were based on the quasi-harmonic approximation (QHA) as implemented in phonopy. We achieve good agreement with experiments. Thermal properties such as the constant-pressure heat capacity (Cp) and thermal conductivity are very close to experimental measurements. Furthermore, we compared RT and LT Ag8SnS6 Grüneisen parameters with argyrodites analogues, Ag8XS6 (X = Sn, Si, Ge), to arrive at an improved</abstract>
    <enrichment key="eventName">16th International conference on materials chemistry (MC16)</enrichment>
    <enrichment key="eventPlace">Dublin, Ireland</enrichment>
    <enrichment key="eventStart">03.07.2023</enrichment>
    <enrichment key="eventEnd">06.07.2023</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <author>Joana Bustamante</author>
    <author>Aakash Naik</author>
    <author>Christina Ertural</author>
    <author>Katharina Ueltzen</author>
    <author>Janine George</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermoelectric materials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>QHA</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grüneisen parameter</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
    <collection role="institutes" number="">6.0 Abteilungsleitung und andere</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>60886</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>9</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>article</type>
    <publisherName>Wiley</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Exploring the Thermal and Ionic Transport of Cu+ Conducting Argyrodite Cu7PSe6</title>
    <abstract language="eng">AbstractUnderstanding the origin of low thermal conductivities in ionic conductors is essential for improving their thermoelectric efficiency, although accompanying high ionic conduction may present challenges for maintaining thermoelectric device integrity. This study investigates the thermal and ionic transport in Cu7PSe6, aiming to elucidate their fundamental origins and correlation with the structural and dynamic properties. Through a comprehensive approach including various characterization techniques and computational analyses, it is demonstrated that the low thermal conductivity in Cu7PSe6 arises from structural complexity, variations in bond strengths, and high lattice anharmonicity, leading to pronounced diffuson transport of heat and fast ionic conduction. It is found that upon increasing the temperature, the ionic conductivity increases significantly in Cu7PSe6, whereas the thermal conductivity remains nearly constant, revealing no direct correlation between ionic and thermal transport. This absence of direct influence suggests innovative design strategies in thermoelectric applications to enhance stability by diminishing ionic conduction, while maintaining low thermal conductivity, thereby linking the domains of solid‐state ionics and thermoelectrics. Thus, this study attempts to clarify the fundamental principles governing thermal and ionic transport in Cu+‐superionic conductors, similar to recent findings in Ag+ argyrodites.</abstract>
    <parentTitle language="eng">Advanced Energy Materials</parentTitle>
    <identifier type="doi">10.1002/aenm.202402039</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-608866</identifier>
    <enrichment key="opus_doi_flag">true</enrichment>
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This study investigates the thermal and ionic transport in Cu&lt;jats:sub&gt;7&lt;\/jats:sub&gt;PSe&lt;jats:sub&gt;6&lt;\/jats:sub&gt;, aiming to elucidate their fundamental origins and correlation with the structural and dynamic properties. Through a comprehensive approach including various characterization techniques and computational analyses, it is demonstrated that the low thermal conductivity in Cu&lt;jats:sub&gt;7&lt;\/jats:sub&gt;PSe&lt;jats:sub&gt;6&lt;\/jats:sub&gt; arises from structural complexity, variations in bond strengths, and high lattice anharmonicity, leading to pronounced diffuson transport of heat and fast ionic conduction. It is found that upon increasing the temperature, the ionic conductivity increases significantly in Cu&lt;jats:sub&gt;7&lt;\/jats:sub&gt;PSe&lt;jats:sub&gt;6&lt;\/jats:sub&gt;, whereas the thermal conductivity remains nearly constant, revealing no direct correlation between ionic and thermal transport. This absence of direct influence suggests innovative design strategies in thermoelectric applications to enhance stability by diminishing ionic conduction, while maintaining low thermal conductivity, thereby linking the domains of solid\u2010state ionics and thermoelectrics. Thus, this study attempts to clarify the fundamental principles governing thermal and ionic transport in Cu&lt;jats:sup&gt;+&lt;\/jats:sup&gt;\u2010superionic conductors, similar to recent findings in Ag&lt;jats:sup&gt;+&lt;\/jats:sup&gt; argyrodites.&lt;\/jats:p&gt;","DOI":"10.1002\/aenm.202402039","type":"journal-article","created":{"date-parts":[[2024,8,12]],"date-time":"2024-08-12T13:41:40Z","timestamp":1723470100000},"update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Exploring the Thermal and Ionic Transport of Cu&lt;sup&gt;+&lt;\/sup&gt; Conducting Argyrodite Cu&lt;sub&gt;7&lt;\/sub&gt;PSe&lt;sub&gt;6&lt;\/sub&gt;"],"prefix":"10.1002","author":[{"given":"Anupama","family":"Ghata","sequence":"first","affiliation":[{"name":"Institute of Inorganic and Analytical Chemistry University of M\u00fcnster  D\u201048149 M\u00fcnster Germany"}]},{"given":"Tim","family":"Bernges","sequence":"additional","affiliation":[{"name":"Institute of Inorganic and Analytical Chemistry University of M\u00fcnster  D\u201048149 M\u00fcnster Germany"}]},{"given":"Oliver","family":"Maus","sequence":"additional","affiliation":[{"name":"Institute of Inorganic and Analytical Chemistry University of M\u00fcnster  D\u201048149 M\u00fcnster Germany"},{"name":"International Graduate School for Battery Chemistry Characterization Analysis Recycling and Application (BACCARA) University of M\u00fcnster  D\u201048149 M\u00fcnster Germany"}]},{"given":"Bj\u00f6rn","family":"Wankmiller","sequence":"additional","affiliation":[{"name":"International Graduate School for Battery Chemistry Characterization Analysis Recycling and Application (BACCARA) University of M\u00fcnster  D\u201048149 M\u00fcnster Germany"},{"name":"Institute of Physical Chemistry University of M\u00fcnster  D\u201048149 M\u00fcnster Germany"}]},{"given":"Aakash Ashok","family":"Naik","sequence":"additional","affiliation":[{"name":"Federal Institute for Materials Research and Testing (BAM)  D\u201012205 Berlin Germany"},{"name":"Institute of Condensed Matter Theory and Solid\u2010State Optics Friedrich Schiller University  07743 Jena Germany"}]},{"given":"Joana","family":"Bustamante","sequence":"additional","affiliation":[{"name":"Federal Institute for Materials Research and Testing (BAM)  D\u201012205 Berlin Germany"}]},{"given":"Michael W.","family":"Gaultois","sequence":"additional","affiliation":[{"name":"Leverhulme Research Centre for Functional Materials Design Department of Chemistry University of Liverpool  51 Oxford Road Liverpool L7 3NY UK"}]},{"given":"Olivier","family":"Delaire","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering and Materials Science Duke University  Durham NC 27708 USA"},{"name":"Department of Chemistry Duke University  Durham NC 27708 USA"},{"name":"Department of Physics Duke University  Durham NC 27708 USA"}]},{"given":"Michael Ryan","family":"Hansen","sequence":"additional","affiliation":[{"name":"International Graduate School for Battery Chemistry Characterization Analysis Recycling and Application (BACCARA) University of M\u00fcnster  D\u201048149 M\u00fcnster Germany"},{"name":"Institute of Physical Chemistry University of M\u00fcnster  D\u201048149 M\u00fcnster Germany"}]},{"given":"Janine","family":"George","sequence":"additional","affiliation":[{"name":"Federal Institute for Materials Research and Testing (BAM)  D\u201012205 Berlin Germany"},{"name":"Institute of Condensed Matter Theory and Solid\u2010State Optics Friedrich Schiller University  07743 Jena Germany"}]},{"ORCID":"http:\/\/orcid.org\/0000-0001-7749-5089","authenticated-orcid":false,"given":"Wolfgang G.","family":"Zeier","sequence":"additional","affiliation":[{"name":"Institute of Inorganic and Analytical Chemistry University of M\u00fcnster  D\u201048149 M\u00fcnster Germany"},{"name":"International Graduate School for Battery Chemistry Characterization Analysis Recycling and Application (BACCARA) University of M\u00fcnster  D\u201048149 M\u00fcnster Germany"},{"name":"Institut f\u00fcr Energie\u2010 und Klimaforschung (IEK) IEK\u201012: Helmholtz\u2010Institut M\u00fcnster Forschungszentrum J\u00fclich  48149 M\u00fcnster Germany"}]}],"member":"311","published-online":{"date-parts":[[2024,8,12]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"crossref","first-page":"1315","DOI":"10.1021\/acsenergylett.8b00435","volume":"3","author":"Jana M. 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Commun."},{"key":"e_1_2_7_36_1","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1016\/S0081-1947(08)60593-7","volume":"15","author":"Sham L. J.","year":"1963","journal-title":"Solid State Phys."},{"key":"e_1_2_7_37_1","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevB.87.134203","volume":"87","author":"Beltukov Y. M.","year":"2013","journal-title":"Phys. Rev. B"},{"key":"e_1_2_7_38_1","doi-asserted-by":"crossref","DOI":"10.1016\/j.mtphys.2023.101107","volume":"35","author":"Bernges T.","year":"2023","journal-title":"Mater. Today Phys."},{"key":"e_1_2_7_39_1","doi-asserted-by":"crossref","first-page":"999","DOI":"10.1038\/s41563-023-01560-x","volume":"22","author":"Ren Q.","year":"2023","journal-title":"Nat. Mater."},{"key":"e_1_2_7_40_1","doi-asserted-by":"crossref","DOI":"10.1007\/s10853-023-09107-w","volume":"58","author":"Trawi\u0144ski B.","year":"2023","journal-title":"J. Mater. Sci."}],"container-title":["Advanced Energy Materials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/aenm.202402039","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,8,12]],"date-time":"2024-08-12T13:42:06Z","timestamp":1723470126000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/aenm.202402039"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,8,12]]},"references-count":40,"alternative-id":["10.1002\/aenm.202402039"],"URL":"http:\/\/dx.doi.org\/10.1002\/aenm.202402039","archive":["Portico"],"relation":{},"ISSN":["1614-6832","1614-6840"],"issn-type":[{"value":"1614-6832","type":"print"},{"value":"1614-6840","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,8,12]]},"assertion":[{"value":"2024-05-10","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-08-12","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}</enrichment>
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    <enrichment key="date_peer_review">28.08.2024</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Anupama Ghata</author>
    <author>Tim Bernges</author>
    <author>Oliver Maus</author>
    <author>Björn Wankmiller</author>
    <author>Aakash Naik</author>
    <author>Joana Bustamante</author>
    <author>Michael W. Gaultois</author>
    <author>Olivier Delaire</author>
    <author>Michael Ryan Hansen</author>
    <author>Janine George</author>
    <author>Wolfgang G. Zeier</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermoelectrics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phonons</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Chemically Complex Materials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Bonding Analysis</value>
    </subject>
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    <publishedYear>2023</publishedYear>
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    <title language="eng">Thermodynamic and Thermoelectric Properties of the Canfieldite,  (Ag8SnS6 ), in the Quasi-Harmonic Approximation</title>
    <abstract language="eng">Argyrodite-type materials have lately sparked a lot of research interest due to their thermoelectric properties. One promising candidate is canfieldite (Ag8SnS6), which has a Pna21 orthorhombic crystal structure at room temperature (RT). Recently, Slade group found a new low-temperature (LT) phase transition of canfieldite at 120K. Therefore, we investigate structural, vibrational and thermodynamic properties of Ag8SnS6 at room- and low-temperature employing density-functional theory (DFT) and lattice dynamics computations. Thermal properties calculations were based on the quasi-harmonic approximation (QHA) as implemented in phonopy. We achieve good agreement with experiments. Lattice parameters were overestimated by 2%, and thermal properties such as the constant-pressure heat capacity Cp are very close to experimental measurements.  Our simulations also reveal a possible new phase transition at around 312 K. Furthermore, we compared RT and LT Ag8SnS6 Grüneisen parameters with some argyrodites analogues, Ag8TS6  (T = Si, Ge, Ti and Sn), finding a relationship between the anharmonicity and low thermal conductivity.</abstract>
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    <enrichment key="eventPlace">Linköping, Sweden</enrichment>
    <enrichment key="eventStart">20.08.2023</enrichment>
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    <author>Joana Bustamante</author>
    <author>Aakash Naik</author>
    <author>Katharina Ueltzen</author>
    <author>Christina Ertural</author>
    <author>Janine George</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermoelectric materials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>QHA</value>
    </subject>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>Grüneisen parameter</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
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  </doc>
  <doc>
    <id>64671</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
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    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
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    <title language="eng">Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study. DFT-part</title>
    <abstract language="eng">This repository contains computational data supporting the manuscript titled *“Thermal Transport in Ag&lt;sub&gt;8&lt;/sub&gt;TS&lt;sub&gt;6&lt;/sub&gt; (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study”* It includes raw data for vibrational properties, elastic properties and Bonding analysis.</abstract>
    <identifier type="doi">10.5281/zenodo.17399975</identifier>
    <enrichment key="ScientificResourceTypeGeneral">Datensatz</enrichment>
    <enrichment key="ScientificDateCreatedStart">23.10.2025</enrichment>
    <enrichment key="ScientificGeolocation">Berlin, Germany</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Joana Bustamante</author>
    <author>Aakash Naik</author>
    <author>Katharina Ueltzen</author>
    <author>Janine George</author>
    <author>Christina Ertural</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>QHA</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lattice thermal conductivity</value>
    </subject>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>Grüneisen parameter</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
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    <collection role="unnumberedseries" number="">Forschungsdatensätze der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>64674</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
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    <type>researchdata</type>
    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
    <creatingCorporation>Bundesanstalt für Materialforschung und -prüfung (BAM)</creatingCorporation>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
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    <title language="eng">Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study.</title>
    <abstract language="eng">This repository includes raw data for bonding analysis and lattice thermal conductivity using MLIP-MACE-MP03b, supporting the manuscript “Thermal Transport in Ag&lt;sub&gt;8&lt;/sub&gt;TS&lt;sub&gt;6&lt;/sub&gt; (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study”</abstract>
    <identifier type="doi">10.5281/zenodo.17397456</identifier>
    <enrichment key="ScientificResourceTypeGeneral">Datensatz</enrichment>
    <enrichment key="ScientificDateCreatedStart">23.10.2025</enrichment>
    <enrichment key="ScientificGeolocation">Berlin</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Joana Bustamante</author>
    <author>Aakash Naik</author>
    <author>Katharina Ueltzen</author>
    <author>Christina Ertural</author>
    <author>Janine George</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>LOBSTER</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lattice thermal conductivity</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MLIP</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.6 Digitale Materialchemie</collection>
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    <collection role="unnumberedseries" number="">Forschungsdatensätze der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>64571</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>12</pageLast>
    <pageNumber/>
    <edition/>
    <issue>8</issue>
    <volume>9</volume>
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    <publisherName>Elsevier Inc.</publisherName>
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    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Heat capacity estimation of complex materials for energy technologies</title>
    <abstract language="eng">The control of heat in energy materials is one of the greatest current engineering challenges. Accurate estimations of heat capacity are key in creating and using materials safely and efficiently. Current models for heat capacity are often limited due to crude estimations of the phonon density of states, which is a key component of the thermodynamic definition of heat capacity. Utilization of a more detailed phonon density of states, which can easily be obtained from machine-learned algorithms, combined with dilation and electronic contributions, yields heat capacity estimations that are 29% better than the widely utilized Debye model and are comparable to state-of-the-art quantum mechanical calculations. The framework and necessary tools for heat capacity estimations demonstrated herein can be built into more detailed models and analyses, such as high-throughput characterization, transport models, or other thermodynamic assessments. Consequently, the so-called vibrational + dilation + electronic (VDE) model of heat capacity developed in this work better enables the informed design of next-generation devices.</abstract>
    <parentTitle language="eng">Joule</parentTitle>
    <identifier type="issn">2542-4351</identifier>
    <identifier type="doi">10.1016/j.joule.2025.102054</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-645711</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Elana J. Cope</author>
    <author>Joana Bustamante</author>
    <author>Zöe M. Johnson</author>
    <author>Alicia Lancaster</author>
    <author>Ramya Gurunathan</author>
    <author>Janine George</author>
    <author>Matthias T. Agne</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Materials Design</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Heat Capacity</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine learning potentials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermal Management</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.6 Digitale Materialchemie</collection>
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    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
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    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/64571/1-s2.0-S2542435125002351-main.pdf</file>
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  <doc>
    <id>58135</id>
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    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <pageLast/>
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    <title language="eng">High-quality zirconium vanadate samples for negative thermal expansion (NTE) analysis</title>
    <abstract language="eng">Zirconium vanadate (ZrV2O7) is a well-known negative thermal expansion (NTE) material which exhibits significant isotropic contraction over a broad temperature range (~150°C &lt; T &lt; 800°C). The linear thermal expansion coefficient of ZrV2O7 is −7.1×10-6 K-1. Therefore, it can be used to create composites with controllable expansion coefficients and prevent destruction by thermal shock. &#13;
Material characterization, leading to application, requires pure, homogenous samples of high crystallinity via a reliable synthesis route. While there is a selection of described syntheses in the literature, it still needs to be addressed which synthesis route leads to truly pure and homogenous samples. Here, we study the influence of the synthesis methods (solid-state, sol-gel, solvothermal) and their parameters on the sample's purity, crystallinity, and homogeneity. The reproducibility of results and data obtained with scanning electron microscopy (SEM), X-ray diffraction (XRD), differential scanning calorimetry, and thermogravimetric analysis (DSC/TGA) were analyzed extensively. The sol-gel method proves superior to the solid-state method and produces higher-quality samples over varying parameters. Sample purity also plays an important role in NTE micro and macro-scale characterizations that explain the impact of porosity versus structural changes.&#13;
Moreover, we implement ab-initio-based vibrational computations with partially treated anharmonicity (quasi-harmonic approximation, temperature-dependent effective harmonic potentials) in combination with experimental methods to follow and rationalize the negative thermal expansion in this material, including the influence of the local structure disorder, microstructure, and defects. Khosrovani et al. and Korthuis et al., in a series of diffraction experiments, attributed the thermal contraction of ZrV2O7 to the transverse thermal motion of oxygen atoms in V-O-V linkages. In addition to previous explanations, we hypothesize that local disorder develops in ZrV2O7 crystals during heating. &#13;
We are working on the experimental ZrV2O7 development and discuss difficulties one might face in the process as well as high-quality sample significance in further investigation. The obtained samples are currently used in the ongoing research of structure analysis and the negative thermal expansion mechanism.</abstract>
    <enrichment key="eventName">TDEP2023: Finite-temperature and anharmonic response properties of solids in theory and practice</enrichment>
    <enrichment key="eventPlace">Linköping, Sweden</enrichment>
    <enrichment key="eventStart">21.08.2023</enrichment>
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    <author>Aistė Miliūtė</author>
    <author>Joana Bustamante</author>
    <author>Björn Mieller</author>
    <author>Tomasz Stawski</author>
    <author>Janine George</author>
    <author>F. Knoop</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>NTE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Sol-gel</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Solid-state</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ab-initio</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
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    <title language="eng">High-quality zirconium vanadate samples for negative thermal expansion (NTE) analysis</title>
    <abstract language="eng">Zirconium vanadate (ZrV2O7) is a well-known negative thermal expansion (NTE) material which exhibits significant isotropic contraction over a broad temperature range (~150°C &lt; T &lt; 800°C). The linear thermal expansion coefficient of ZrV2O7 is −7.1×10-6 K-. Therefore, it can be used to create composites with controllable expansion coefficients and prevent destruction by thermal shock. &#13;
Material characterization, leading to application, requires pure, homogenous samples of high crystallinity via a reliable synthesis route. While there is a selection of described syntheses in the literature, it still needs to be addressed which synthesis route leads to truly pure and homogenous samples. Here, we study the influence of the synthesis methods (solid-state, sol-gel, solvothermal) and their parameters on the sample's purity, crystallinity, and homogeneity. The reproducibility of results and data obtained with scanning electron microscopy (SEM), X-ray diffraction (XRD), differential scanning calorimetry, and thermogravimetric analysis (DSC/TGA) were analyzed extensively. The sol-gel method proves superior to the solid-state method and produces higher-quality samples over varying parameters. Sample purity also plays an important role in NTE micro and macro-scale characterizations that explain the impact of porosity versus structural changes.&#13;
Moreover, we implement ab-initio-based vibrational computations with partially treated anharmonicity (quasi-harmonic approximation, temperature-dependent effective harmonic potentials) in combination with experimental methods to follow and rationalize the negative thermal expansion in this material, including the influence of the local structure disorder, microstructure, and defects. Khosrovani et al. and Korthuis et al., in a series of diffraction experiments, attributed the thermal contraction of ZrV2O7 to the transverse thermal motion of oxygen atoms in V-O-V linkages. In addition to previous explanations, we hypothesize that local disorder develops in ZrV2O7 crystals during heating. &#13;
We are working on the experimental ZrV2O7 development and discuss difficulties one might face in the process as well as high-quality sample significance in further investigation. The obtained samples are currently used in the ongoing research of structure analysis and the negative thermal expansion mechanism.</abstract>
    <enrichment key="eventName">4th International Symposium on Negative Thermal Expansion and Related Materials (ISNTE-4)</enrichment>
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    <author>Tomasz Stawski</author>
    <author>Janine George</author>
    <author>F. Knoop</author>
    <subject>
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    <subject>
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      <value>TDEP</value>
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    <title language="eng">High-quality zirconium vanadate samples for negative thermal expansion (NTE) analysis</title>
    <abstract language="eng">Zirconium vanadate (ZrV2O7) is a well-known negative thermal expansion (NTE) material which exhibits significant isotropic contraction over a broad temperature range (~150°C &lt; T &lt; 800°C). The linear thermal expansion coefficient of ZrV2O7 is −7.1×10-6 K-. Therefore, it can be used to create composites with controllable expansion coefficients and prevent destruction by thermal shock. &#13;
Material characterization, leading to application, requires pure, homogenous samples of high crystallinity via a reliable synthesis route. While there is a selection of described syntheses in the literature, it still needs to be addressed which synthesis route leads to truly pure and homogenous samples. Here, we study the influence of the synthesis methods (solid-state, sol-gel, solvothermal) and their parameters on the sample's purity, crystallinity, and homogeneity. The reproducibility of results and data obtained with scanning electron microscopy (SEM), X-ray diffraction (XRD), differential scanning calorimetry, and thermogravimetric analysis (DSC/TGA) were analyzed extensively. The sol-gel method proves superior to the solid-state method and produces higher-quality samples over varying parameters. Sample purity also plays an important role in NTE micro and macro-scale characterizations that explain the impact of porosity versus structural changes.&#13;
Moreover, we implement ab-initio-based vibrational computations with partially treated anharmonicity (quasi-harmonic approximation, temperature-dependent effective harmonic potentials) in combination with experimental methods to follow and rationalize the negative thermal expansion in this material, including the influence of the local structure disorder, microstructure, and defects. Khosrovani et al. and Korthuis et al., in a series of diffraction experiments, attributed the thermal contraction of ZrV2O7 to the transverse thermal motion of oxygen atoms in V-O-V linkages. In addition to previous explanations, we hypothesize that local disorder develops in ZrV2O7 crystals during heating. &#13;
We are working on the experimental ZrV2O7 development and discuss difficulties one might face in the process as well as high-quality sample significance in further investigation. The obtained samples are currently used in the ongoing research of structure analysis and the negative thermal expansion mechanism.</abstract>
    <enrichment key="eventName">16th International conference on materials chemistry (MC16)</enrichment>
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    <author>Björn Mieller</author>
    <author>Tomasz Stawski</author>
    <author>Janine George</author>
    <author>F. Knoop</author>
    <subject>
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      <value>NTE</value>
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      <value>TDEP</value>
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    <id>63575</id>
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    <title language="eng">Atomate2: Modular workflows for materials science</title>
    <abstract language="eng">High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science.</abstract>
    <parentTitle language="eng">Digital discovery</parentTitle>
    <identifier type="issn">2635-098X</identifier>
    <identifier type="doi">10.1039/d5dd00019j</identifier>
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    <author>Alex M. Ganose</author>
    <author>Hrushikesh Sahasrabuddhe</author>
    <author>Mark Asta</author>
    <author>Kevin Beck</author>
    <author>Tathagata Biswas</author>
    <author>Alexander Bonkowski</author>
    <author>Joana Bustamante</author>
    <author>Xin Chen</author>
    <author>Yuan Chiang</author>
    <author>Daryl C. Chrzan</author>
    <author>Jacob Clary</author>
    <author>Orion A. Cohen</author>
    <author>Christina Ertural</author>
    <author>Max C. Gallant</author>
    <author>Janine George</author>
    <author>Sophie Gerits</author>
    <author>Rhys E. A. Goodall</author>
    <author>Rishabh D. Guha</author>
    <author>Geoffroy Hautier</author>
    <author>Matthew Horton</author>
    <author>T. J. Inizan</author>
    <author>Aaron D. Kaplan</author>
    <author>Ryan S. Kingsbury</author>
    <author>Matthew C. Kuner</author>
    <author>Bryant Li</author>
    <author>Xavier Linn</author>
    <author>Matthew J. McDermott</author>
    <author>Rohith Srinivaas Mohanakrishnan</author>
    <author>Aakash A. Naik</author>
    <author>Jeffrey B. Neaton</author>
    <author>Shehan M. Parmar</author>
    <author>Kristin A. Persson</author>
    <author>Guido Petretto</author>
    <author>Thomas A. R. Purcell</author>
    <author>Francesco Ricci</author>
    <author>Benjamin Rich</author>
    <author>Janosh Riebesell</author>
    <author>Gian-Marco Rignanese</author>
    <author>Andrew S. Rosen</author>
    <author>Matthias Scheffler</author>
    <author>Jonathan Schmidt</author>
    <author>Jimmy-Xuan Shen</author>
    <author>Andrei Sobolev</author>
    <author>Ravishankar Sundararaman</author>
    <author>Cooper Tezak</author>
    <author>Victor Trinquet</author>
    <author>Joel B. Varley</author>
    <author>Derek Vigil-Fowler</author>
    <author>Duo Wang</author>
    <author>David Waroquiers</author>
    <author>Mingjian Wen</author>
    <author>Han Yang</author>
    <author>Hui Zheng</author>
    <author>Jiongzhi Zheng</author>
    <author>Zhuoying Zhu</author>
    <author>Anubhav Jain</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Automation</value>
    </subject>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Materials design</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT workflows</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phonons</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermal conductivity</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Bonding analysis</value>
    </subject>
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    <title language="eng">Correction: Atomate2: Modular workflows for materials science</title>
    <abstract language="eng">Correction for “Atomate2: modular workflows for materials science” by Alex M. Ganose et al., Digital Discovery, 2025, 4, 1944–1973, https://doi.org/10.1039/D5DD00019J.</abstract>
    <parentTitle language="eng">Digital discovery</parentTitle>
    <identifier type="issn">2635-098X</identifier>
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    <author>Alex M. Ganose</author>
    <author>Hrushikesh Sahasrabuddhe</author>
    <author>Mark Asta</author>
    <author>Kevin Beck</author>
    <author>Tathagata Biswas</author>
    <author>Alexander Bonkowski</author>
    <author>Joana Bustamante</author>
    <author>Xin Chen</author>
    <author>Yuan Chiang</author>
    <author>Daryl C. Chrzan</author>
    <author>Jacob Clary</author>
    <author>Orion A. Cohen</author>
    <author>Christina Ertural</author>
    <author>Max C. Gallant</author>
    <author>Janine George</author>
    <author>Sophie Gerits</author>
    <author>Rhys E. A. Goodall</author>
    <author>Rishabh D. Guha</author>
    <author>Geoffroy Hautier</author>
    <author>Matthew Horton</author>
    <author>T. J. Inizan</author>
    <author>Aaron D. Kaplan</author>
    <author>Ryan S. Kingsbury</author>
    <author>Matthew C. Kuner</author>
    <author>Bryant Li</author>
    <author>Xavier Linn</author>
    <author>Matthew J. McDermott</author>
    <author>Rohith Srinivaas Mohanakrishnan</author>
    <author>Aakash A. Naik</author>
    <author>Jeffrey B. Neaton</author>
    <author>Shehan M. Parmar</author>
    <author>Kristin A. Persson</author>
    <author>Guido Petretto</author>
    <author>Thomas A. R. Purcell</author>
    <author>Francesco Ricci</author>
    <author>Benjamin Rich</author>
    <author>Janosh Riebesell</author>
    <author>Gian-Marco Rignanese</author>
    <author>Andrew S. Rosen</author>
    <author>Matthias Scheffler</author>
    <author>Jonathan Schmidt</author>
    <author>Jimmy-Xuan Shen</author>
    <author>Andrei Sobolev</author>
    <author>Ravishankar Sundararaman</author>
    <author>Cooper Tezak</author>
    <author>Victor Trinquet</author>
    <author>Joel B. Varley</author>
    <author>Derek Vigil-Fowler</author>
    <author>Duo Wang</author>
    <author>David Waroquiers</author>
    <author>Mingjian Wen</author>
    <author>Han Yang</author>
    <author>Hui Zheng</author>
    <author>Jiongzhi Zheng</author>
    <author>Zhuoying Zhu</author>
    <author>Anubhav Jain</author>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
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    <title language="eng">Synthesis and phase purity of the negative thermal expansion material ZrV2O7</title>
    <abstract language="eng">Synthesis of pure, homogeneous, and reproducible materials is key for the comprehensive understanding, design, and tailoring of material properties. In this study, we focus on the synthesis of ZrV2O7, a material known for its negative thermal expansion properties. We investigate the influence of solid-state and wet chemistry synthesis methods on the purity and homogeneity of ZrV2O7 samples. Our findings indicate that different synthesis methods significantly impact the material's characteristics. The solid-state reaction provided high-purity material through extended milling time and repeated calcination cycles, while the sol-gel reaction enabled a “near-atomic” level of mixing and, therefore, homogenous phase-pure ZrV2O7. We confirmed purity via X-ray diffraction and Raman spectroscopy, highlighting differences between phase-pure and multiphase ceramics. These analytical techniques allowed us to distinguish subtle differences in the structure of the material. Based on ab initio simulated phonon data, we were able to interpret the Raman spectra and visualise Raman active atom vibrations. We show that phase purity enables the unbiased characterisation of material properties such as negative thermal expansion.</abstract>
    <parentTitle language="eng">Journal of Materials Chemistry C</parentTitle>
    <identifier type="doi">10.1039/d4tc04095c</identifier>
    <identifier type="issn">2050-7534</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-624013</identifier>
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    <title language="eng">Thermal transport in Ag&lt;sub&gt;8&lt;/sub&gt;&lt;i&gt;T&lt;/i&gt; S&lt;sub&gt;6&lt;/sub&gt;(&lt;i&gt;T&lt;/i&gt;                    = Si, Ge, Sn) argyrodites: an integrated experimental, quantum-chemical, and computational modelling study</title>
    <abstract language="eng">Argyrodite-type Ag-based sulfides combine exceptionally low lattice thermal and high ionic conductivity, making them promising candidates for thermoelectric and solid-state energy applications. In this work, we studied Ag8TS6 (T = Si, Ge, Sn) argyrodite family by combining chemical-bonding analysis, lattice vibrational properties simulation, and experimental measurements to investigate their structural and thermal transport properties. Furthermore, we propose a two-channel lattice-dynamics model based on Grüneisen-derived phonon lifetimes and compare it to an approach using machine-learned interatomic potentials. Both approaches are able to predict thermal conductivity in agreement with experimental lattice thermal conductivities along the whole temperature range, highlighting their potential suitability for future high-throughput predictions. Our findings also reveal a relationship between bond heterogeneity arising from weakly bonded Ag+ ions and occupied antibonding states in Ag–S and Ag–Ag interactions and strong anharmonicity, including large Grüneisen parameters, and low sound velocities, which are responsible for the low lattice thermal conductivity of Ag8SnS6, Ag8GeS6, and Ag8SiS6. We furthermore show that thermal and ionic conductivities in all three compounds are independent of each other and can likely be tuned individually.</abstract>
    <parentTitle language="eng">Journal of Materials Chemistry A</parentTitle>
    <identifier type="issn">2050-7488</identifier>
    <identifier type="doi">10.1039/D5TA08709K</identifier>
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      <value>Thermal Conductivity</value>
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      <value>Anharmonicity</value>
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