<?xml version="1.0" encoding="utf-8"?>
<export-example>
  <doc>
    <id>27698</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>8</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>713</volume>
    <type>articler</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2021-08-09</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Ge(001) surface reconstruction with Sn impurities</title>
    <abstract language="eng">Defects play an important role for surface reconstructions and therefore also influence the substrate growth. In this work we present a first principle calculation for the Ge(001) surface without and with tin impurities incorporated into the top surface layer. By mapping the system onto an Ising-type model, with interaction constants taken from density functional theory, the stability of the surface reconstructions under the influence of different concentrations of tin impurities is explored. This approach allows us to simulate the possible phase transitions for the different surface reconstructions including the local structure around the tin impurity atoms. In addition, we compare our theoretical results with experimental STM images on clean and Sn-doped Ge(100) surfaces.</abstract>
    <parentTitle language="eng">Surface Science</parentTitle>
    <identifier type="url">https://www.sciencedirect.com/science/article/pii/S0039602821001163?dgcid=author</identifier>
    <identifier type="doi">10.1016/j.susc.2021.121912</identifier>
    <enrichment key="BTU">an der BTU erstellt / created at BTU</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="Artikelnummer">121912</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">false</enrichment>
    <enrichment key="Fprofil">1 Energiewende und Dekarbonisierung / Energy Transition and Decarbonisation</enrichment>
    <enrichment key="Fprofil">4 Künstliche Intelligenz und Sensorik / Artificial Intelligence and Sensor Technology</enrichment>
    <author>
      <firstName>Katharina</firstName>
      <lastName>Noatschk</lastName>
    </author>
    <submitter>
      <firstName>Katrin</firstName>
      <lastName>Gregor</lastName>
    </submitter>
    <author>
      <firstName>E. V. S.</firstName>
      <lastName>Hofmann</lastName>
    </author>
    <author>
      <firstName>Jarek Marek</firstName>
      <lastName>Dabrowski</lastName>
    </author>
    <author>
      <firstName>Neil J.</firstName>
      <lastName>Curson</lastName>
    </author>
    <author>
      <firstName>Thomas</firstName>
      <lastName>Schröder</lastName>
    </author>
    <author>
      <firstName>Wolfgang Matthias</firstName>
      <lastName>Klesse</lastName>
    </author>
    <author>
      <firstName>Götz</firstName>
      <lastName>Seibold</lastName>
    </author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Gesn</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Monte carlo simulations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Surface reconstruction</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Impurities</value>
    </subject>
    <collection role="institutes" number="1501">FG Computational Physics</collection>
  </doc>
</export-example>
