Electronic and magnetic structures of ferrimagnetic Mn2Sb compound

The Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the Mn2Sb compound. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn1 and Mn2 atoms. Magnetic moment considered to lie along (0 0 1) axes are computed. The antiferromagnetic energy of Mn2Sb systems is obtained. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Mn1−Mn2 in Mn2Sb are given by using the mean field theory. The HTSEs of the magnetic susceptibility of with the magnetic moments in Mn2Sb (mMn1and mMn2) through Ising model is given up to tenth order series in (x=J(Mn1−Mn2)/kBT). The Néel temperature TN(K) is obtained by HTSEs applied to the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.