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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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        "affiliation": "Sakarya Uygulamal\u0131 Bilimler \u00dcniversitesi", 
        "name": "Salmankurt, Bahad\u0131r", 
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    "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>", 
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    "notes": "Nodal-line semimetals; density functional theory; mechanical properties; dynamical properties; thermal\nproperties.", 
    "publication_date": "2023-04-20", 
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      "Temel Bilimler > Fizik > Yo\u011fun Madde 1:Yap\u0131sal, Mekanik ve Termal \u00d6zellikler > Yo\u011fun maddenin mekanik ve akustik \u00f6zellikleri", 
      "Temel Bilimler > Fizik > Yo\u011fun Madde 1:Yap\u0131sal, Mekanik ve Termal \u00d6zellikler"
    ], 
    "title": "Density functional theory investigation on the structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals CaAgX (X: P, As)"
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