20 Nisan 2023 Dergi makalesi Açık Erişim

Salmankurt, Bahadır

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{
  "@context": "https://schema.org/", 
  "@id": 263749, 
  "@type": "ScholarlyArticle", 
  "creator": [
    {
      "@id": "https://orcid.org/0000-0001-7611-9647", 
      "@type": "Person", 
      "affiliation": "Sakarya Uygulamal\u0131 Bilimler \u00dcniversitesi", 
      "name": "Salmankurt, Bahad\u0131r"
    }
  ], 
  "datePublished": "2023-04-20", 
  "description": "<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>", 
  "headline": "Density functional theory investigation on the structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals CaAgX (X: P, As)", 
  "identifier": 263749, 
  "image": "https://aperta.ulakbim.gov.tr/static/img/logo/aperta_logo_with_icon.svg", 
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    "@type": "Language", 
    "alternateName": "eng", 
    "name": "English"
  }, 
  "license": "http://www.opendefinition.org/licenses/cc-by-sa", 
  "name": "Density functional theory investigation on the structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals CaAgX (X: P, As)", 
  "url": "https://aperta.ulakbim.gov.tr/record/263749"
}