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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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{
  "DOI": "10.1007/s12034-023-02918-2", 
  "abstract": "<p>First-principles calculations based on density functional theory have been used to explore the structural,<br>\nmechanical, vibrational and thermal properties of Nodal-Line Semimetal CaAgX (X = P, As) for the first time in detail.<br>\nFirstly, lattice parameters are obtained, and it is found that they are in excellent agreement with previous experimental<br>\ndata. The calculated elastic constants for hexagonal structures satisfy mechanical stability conditions. Thus, using elastic<br>\nconstants, bulk modulus, B/G ratio, shear ratio, Poisson&rsquo;s ratio, Debye temperature and minimum thermal conductivity<br>\nhave been calculated. An attentive investigation of elastic and mechanical properties reveals that these compounds are<br>\nbrittle, and the hardest one is CaAgP, which also has the highest thermal conductivity. Also, the ionic character is<br>\ndominant in the bonding mechanism for all the studied materials. These materials are also dynamically stable because<br>\nnegative frequencies have not been observed. Lastly, CaAgP reaches</p>", 
  "author": [
    {
      "family": "Salmankurt", 
      "given": " Bahad\u0131r"
    }
  ], 
  "id": "263749", 
  "issued": {
    "date-parts": [
      [
        2023, 
        4, 
        20
      ]
    ]
  }, 
  "language": "eng", 
  "note": "Nodal-line semimetals; density functional theory; mechanical properties; dynamical properties; thermal\nproperties.", 
  "title": "Density functional theory investigation on the structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals CaAgX (X: P, As)", 
  "type": "article-journal"
}
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