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Density functional theory investigation on the structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals CaAgX (X: P, As)

Salmankurt, Bahadır


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  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/263749</identifier>
  <creators>
    <creator>
      <creatorName>Salmankurt, Bahadır</creatorName>
      <givenName>Bahadır</givenName>
      <familyName>Salmankurt</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7611-9647</nameIdentifier>
      <affiliation>Sakarya Uygulamalı Bilimler Üniversitesi</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Density Functional Theory Investigation On The Structural, Mechanical, Lattice Dynamical And Thermal Properties Of Nodal-Line Semimetals Caagx (X: P, As)</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2023</publicationYear>
  <dates>
    <date dateType="Issued">2023-04-20</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/263749</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1007/s12034-023-02918-2</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://www.opendefinition.org/licenses/cc-by-sa">Creative Commons Attribution Share-Alike</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;First-principles calculations based on density functional theory have been used to explore the structural,&lt;br&gt;
mechanical, vibrational and thermal properties of Nodal-Line Semimetal CaAgX (X = P, As) for the first time in detail.&lt;br&gt;
Firstly, lattice parameters are obtained, and it is found that they are in excellent agreement with previous experimental&lt;br&gt;
data. The calculated elastic constants for hexagonal structures satisfy mechanical stability conditions. Thus, using elastic&lt;br&gt;
constants, bulk modulus, B/G ratio, shear ratio, Poisson&amp;rsquo;s ratio, Debye temperature and minimum thermal conductivity&lt;br&gt;
have been calculated. An attentive investigation of elastic and mechanical properties reveals that these compounds are&lt;br&gt;
brittle, and the hardest one is CaAgP, which also has the highest thermal conductivity. Also, the ionic character is&lt;br&gt;
dominant in the bonding mechanism for all the studied materials. These materials are also dynamically stable because&lt;br&gt;
negative frequencies have not been observed. Lastly, CaAgP reaches&lt;/p&gt;</description>
    <description descriptionType="Other">Nodal-line semimetals; density functional theory; mechanical properties; dynamical properties; thermal
properties.</description>
  </descriptions>
</resource>
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