A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X=S, Se, and Te) |
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| Authors: | E Tuncel E Deligoz YO Ciftci |
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| Institution: | a Department of Physics, Gazi University, Teknikokullar, 06500 Ankara, Turkey
b Department of Physics, Aksaray University, 68100 Aksaray, Turkey |
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| Abstract: | Ab-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) properties of BaX in rock-salt (B1) and CsCl (B2) structures. The results support the experimental and theoretical data in the existing literature. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as entropy, heat capacity, internal energy, and free energy for the same compounds in the B1 phase. |
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| Keywords: | C Ab-initio calculations D Lattice dynamics D Elastic properties D Thermodynamic properties D Mechanical properties |
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