TY - GEN
A1 - Bustamante, Joana
A1 - Naik, Aakash
A1 - Ueltzen, Katharina
A1 - George, Janine
A1 - Ertural, Christina
T1 - Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study. DFT-part
N2 - This repository contains computational data supporting the manuscript titled *“Thermal Transport in Ag8TS6 (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.
KW - DFT
KW - QHA
KW - Lattice thermal conductivity
KW - Grüneisen parameter
PY - 2025
DO - https://doi.org/10.5281/zenodo.17399975
PB - Zenodo
CY - Geneva
AN - OPUS4-64671
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Bustamante Pineda, Joana Cecibel
T1 - Lattice thermal conductivity on argyrodite compounds Ag8TS6 (T= Si, Ge and Sn): Experimental and full ab initio approach
N2 - Thermoelectric materials offer a promising solution for energy conservation and environmental protection by addressing the significant heat waste in energy production. These innovative materials have the ability to directly convert heat into electricity and vice versa. Here, we have studied the family of Ag8TS6 (T= Sn, Ge, S) by combining experimental and theoretical approaches. We investigated their structural, vibrational and thermodynamic properties employing the Local Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER), density-functional theory (DFT) and lattice dynamics computations included in the automated workflows in atomate2 software.
These structures exhibit lower group and sound velocities, along with higher Grüneisen parameters, primarily influenced by the vibrations of Ag⁺ ions due to their low bonding interaction. Based on a newly introduced two-channel lattice dynamics model[4] including lifetimes stated from Grüneisen parameters (similar to the approach in the Slack model), we were also able to successfully model lattice thermal conductivity and compare these results with experimental measurements.
Finally, a bonding analysis of all studied compounds was carried out, indicating a similar bonding situation in all our structures. By using bonding analysis and our model for the lattice thermal conductivity calculations, we demonstrate that the bond heterogeneity found in Ag8SnS6, Ag8GeS6, and Ag8SiS6 is closely connected to its low thermal conductivity, dominated mainly by heat transport via a diffusive exchange of thermal energy between phonon modes (diffusons).
T2 - XLVIII International Congress of Theoretical Chemists of Latin Expression
CY - Cartagena, Colombia
DA - 14.07.2025
KW - Grüneisen parameter
KW - LOBSTER
KW - DFT
KW - QHA
PY - 2025
AN - OPUS4-63818
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Bustamante Pineda, Joana Cecibel
A1 - George, Janine
T1 - Sulfide-Argyrodites: Thermal properties within the QHA
N2 - 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, experimentalists have 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, Ag8TQ6 (T = Si, Ge, Ti and Sn; Q = S, Se), finding a relationship between the anharmonicity and low thermal conductivity.
T2 - SALSA Make and Measure Conference
CY - Berlin, Germany
DA - 13.09.2023
KW - Thermoelectric materials
KW - DFT
KW - QHA
KW - Grüneisen parameter
PY - 2023
AN - OPUS4-58368
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Bustamante, Joana
A1 - Naik, Aakash
A1 - Ueltzen, Katharina
A1 - Ertural, Christina
A1 - George, Janine
T1 - Thermodynamic and Thermoelectric Properties of the Canfieldite, (Ag8SnS6 ), in the Quasi-Harmonic Approximation
N2 - 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.
T2 - TDEP Summer School 2023 (TDEP2023: Finite-temperature and anharmonic response properties of solids in theory and practice)
CY - Linköping, Sweden
DA - 20.08.2023
KW - Thermoelectric materials
KW - DFT
KW - QHA
KW - Grüneisen parameter
PY - 2023
AN - OPUS4-58147
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - CONF
A1 - Bustamante, Joana
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Ueltzen, Katharina
A1 - George, Janine
T1 - Thermodynamic and Thermoelectric Properties of the Canfieldite, (Ag8SnS6 ), in the Quasi-Harmonic Approximation
N2 - 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
T2 - 16th International conference on materials chemistry (MC16)
CY - Dublin, Ireland
DA - 03.07.2023
KW - Thermoelectric materials
KW - DFT
KW - QHA
KW - Grüneisen parameter
PY - 2023
AN - OPUS4-57887
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -