Pressure behaviour and thermal expansion of NiMnSb from first principles calculations

A computational study of the pressure and thermal behaviour of NiMnSb within the framework of density functional theory and the Debye-GrOneisen model is reported. The theoretical values of equilibrium lattice parameter, bulk modulus, its pressure derivative, Debye temperature, GrUneisen constant and coefficient of thermal expansion are estimated from electronic structure calculated by the full-potential nonorthogonal local-orbital minimum basis method (FPLO). The bulk modulus and its pressure derivative have been computed using the Murnaghan form of the equation of states. The volume-temperature dependence was obtained by minimisation of the free energy as a sum of the total energy of the rigid lattice and the free energy of the vibration lattice. The thermal expansion coefficient for the studied NiMnSb, obtained within the Debye theory including anharmonicity, is in good agreement with experimental results. (c) 2006 Elsevier Ltd. All rights reserved.