Ab initio investigation of the structural, elastic and electronic properties of the anti-perovskite TlNCa3

We have investigated the structural, elastic and electronic properties of the anti-perovskite TlNCa3 using ab initio calculations within the generalized gradient approximation and the local density approximation for the exchange–correlation potential. The lattice constant, bulk modulus, elastic constants and their pressure dependence, energy band structures, density of states and charge density distribution are calculated and analyzed in comparison with the available experimental and theoretical data. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Lamé’s coefficients, average sound velocity and Debye temperature are numerically estimated for ideal polycrystalline TlNCa3 aggregates in the framework of the Voigt–Reuss–Hill approximation. This is the first theoretical prediction of the elastic constants and their related properties for TlNCa3 that requires experimental confirmation.