| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1517943 | Journal of Physics and Chemistry of Solids | 2009 | 8 Pages |
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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Electronic, Optical and Magnetic Materials
Authors
E. Tuncel, K. Colakoglu, E. Deligoz, Y.O. Ciftci,