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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)

2023    Salmankurt, Bahadır

First-principles calculations based on density functional theory have been used to explore the structural,
mechanical, vibrational and thermal properties of Nodal-Line Semimetal CaAgX (X = P, As) for the first time in detail.
Firstly, lattice parameters are obtained, and it is found that they are in excellent agreement with previous experimental
data. The calculated elastic constants for hexagonal structures satisfy mechanical stability conditions. Thus, using elastic
constants, bulk modulus, B/G ratio, shear ratio, Poisson’s ratio, Debye temperature and minimum thermal conductivity
have been calculated. An attentive investigation of elastic and mechanical properties reveals that these compounds are
brittle, and the hardest one is CaAgP, which also has the highest thermal conductivity. Also, the ionic character is
dominant in the bonding mechanism for all the studied materials. These materials are also dynamically stable because
negative frequencies have not been observed. Lastly, CaAgP reaches