Abstract
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.
Highlights
To use the materials in nature, their physical and chemical properties must be known
The geometric structural optimization, electronic band structure, total density of valence electrons states, optical properties, dynamical properties, density of phonon states and thermodynamic properties of cesium chloride crystal structure have been examined using a pseudopotential method based on the density functional theory under the generalized gradient approximation
All the parameters of the calculations of electronic band structure, total density of the valence electron states, linear optical properties, dynamical and some thermodynamic properties for cesium chloride compound were performed using ABINIT code [25] based on density functional theory
Summary
To use the materials in nature, their physical and chemical properties must be known. About 20 alkali halides crystals under hydrostatic pressure were examined the behaviors such as Cohesive and thermal properties, equations of state (EOS), thermodynamic stability ranges of the most common rocksalt (B1) and cesium chloride (B2) phases, phase transition properties and phase transition [13,14,15,16,17,18,19,20,21,22,23,24]. The geometric structural optimization, electronic band structure, total density of valence electrons states, optical properties, dynamical properties, density of phonon states and thermodynamic properties of cesium chloride crystal structure have been examined using a pseudopotential method based on the density functional theory under the generalized gradient approximation
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
