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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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      <creatorName>Salmankurt, Bahadır</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="">0000-0001-7611-9647</nameIdentifier>
      <affiliation>Sakarya Uygulamalı Bilimler Üniversitesi</affiliation>
    <title>Density Functional Theory Investigation On The Structural, Mechanical, Lattice Dynamical And Thermal Properties Of Nodal-Line Semimetals Caagx (X: P, As)</title>
    <date dateType="Issued">2023-04-20</date>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
    <alternateIdentifier alternateIdentifierType="url"></alternateIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1007/s12034-023-02918-2</relatedIdentifier>
    <rights rightsURI="">Creative Commons Attribution Share-Alike</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
    <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
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