Structural, Electronic and Thermal Properties of TiC Compound in Sodium Chloride Structure

Abstract

The aim of this work is to investigate some different properties of TiC in the sodium chloride structure. First-principles calculations were performed to study the structural, electronic and thermodynamic properties using the full potential-linearized augmented plane wave plus local orbitals method within the density functional theory.We use both the Wu–Cohen and Engel–Vosko generalized gradient approximations of the exchange-correlation energy that is based on the optimization of total energy and corresponding potential, respectively. Besides, a regular-solution model is used to investigate the thermodynamic stability. In addition, the quasi-harmonic Debye model is used to determine the thermal properties up to 1500 K.