Electronic band structure, optical, dynamical and thermodynamic properties of cesium chloride (CsCl) from first-principles

• Published in: International journal for simulation and multidisciplinary design optimization Vol. 6; p. A7
• Main Authors: Bingol, Suat, Erdinc, Bahattin, Akkus, Harun
• Format: Journal Article
• Language: English
• Published: Les Ulis EDP Sciences 2015
• Subjects: Approximation; Band structure; Band structure of solids; Brillouin zones; Cesium; Chloride; Density functional theory; Density of states; Electronic band structure; First principles; Ground state; Mathematical analysis; Optical properties; Optical properties and dynamical properties; Phonons; Plane waves; Temperature dependence; Thermodynamic properties
• ISSN: 1779-627X; 1779-6288; 1779-6288
• DOI: 10.1051/smdo/2015007

The geometric structural optimization, electronic band structure, total density of states for valence electrons, density of states for phonons, optical, dynamical, and thermodynamical features of cesium chloride have been investigated by linearized augmented plane wave method using the density functional theory under the generalized gradient approximation. Ground state properties of cesium chloride are studied. The calculated ground state properties are consistent with experimental results. Calculated band structure indicates that the cesium chloride structure has an indirect band gap value of 5.46 eV and is an insulator. From the obtained phonon spectra, the cesium chloride structure is dynamically stable along the various directions in the Brillouin zone. Temperature dependent thermodynamic properties are studied using the harmonic approximation model.