Structural,elastic, electronic and thermal properties of M2SbP (M = Ti,Zr and Hf)

The structural, elastic, electronic and thermal properties of M₂SbP (M = Ti, Zr and Hf) were studied by means of a pseudo-potential plane-wave method based on the density functional theory within both the local density approximation and the generalised gradient approximation. The optimised zero-pressure geometrical parameters, i.e. the two unit cell lengths (a, c) and the internal coordinate (z), were in good agreement with available experimental and theoretical data. The effect of high pressure, up to 20 GPa, on the lattice constants shows that the contractions along the a-axis were higher than along c-axis. The anisotropic independent elastic constants were calculated using the static finite strain technique. Numerical estimations of the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, average sound velocity and Debye temperature for ideal polycrystalline M₂SbP aggregates were performed in the framework of the Voigt–Reuss–Hill approximation. The calculated band structures show that all studied materials are electrical conductors. Analysis of the atomic site projected densities showed that the bonding is of covalent–ionic nature with the presence of metallic character. The density of states at the Fermi level is dictated by the transition metal d–d bands; the Sb element has little effect. Thermal effects on some macroscopic properties of M₂SbP were predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the volume expansion coefficient, heat capacity and Debye temperature with pressure and temperature in the ranges 0–50 GPa and 0–2000 K were obtained successfully.