Elastic, electronic, chemical bonding and thermodynamic properties of the ternary nitride CaTiN: Ab initio predictions.

In order to shed light on the unexplored properties of the ternary nitride CaTiN, we report for the first time the results of an ab initio study of its structural, electronic, elastic, chemical bonding and thermodynamic properties. Calculated equilibrium structural parameters are in excellent concordance with available experimental data. Electronic properties were explored through the calculation of the energy band dispersions and density of states.