Eskandari, A.

[ 1 ] - Calculation of phononic and thermal properties of the CaB2 using the perturbation density functional theory (Research Article)

In this paper, the phononic structure and Enthalpy of CaB2 compound in simple hexagonal and orthorhombic phase have been investigated. The calculations were performed using the pseudo-potential method in the framework of the density functional theory and using the Quantum-Espresso code. Using the group theory and the characteristic table of the composition point group, the phonon modes were ide...