Electronic and Magnetic Properties of MnSb Compounds

Abstract

The self-consistent ab initio calculations, based on density functional theory (DFT) approach and using full-potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the MnSb compounds. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between two adjacent Mn atoms. The ferromagnetic energy of MnSb systems is obtained. Magnetic moment considered to lie along the (001) axes are computed. The exchange interactions between the magnetic atoms Mn–Mn in MnSb are given using the mean field theory. Obtained data from ab initio calculations are used as input for the high-temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The HTSEs of the magnetic susceptibility of the magnetic moments in MnSb (m Mn) is given up to the tenth order series in (x = J 1(Mn–Mn)/ k B T). The critical temperature T C is deduced by HTSEs of the magnetic susceptibility series combined with the Pade approximation method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.