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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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    <subfield code="a">Salmankurt, Bahadır</subfield>
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    <subfield code="a">Nodal-line semimetals; density functional theory; mechanical properties; dynamical properties; thermal
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    <subfield code="a">&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;</subfield>
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    <subfield code="a">10.1007/s12034-023-02918-2</subfield>
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