Electronic and magnetic structures of CrSb compounds investigated by first principles, mean field and series expansion calculations

Abstract

Self-consistent ab initio calculations, based on the density functional theory (DFT) approach and using the full potential linear augmented plane wave (FLAPW) method, are performed to investigate both the electronic and magnetic properties of CrSb compounds. Spin-polarised calculations, including the spin-orbit interaction, are used to determine the energy of the ferromagnetic (FM) and antiferromagnetic (AFM) states of CrSb. Magnetic moments considered along the (0 0 1) axis are computed. Data obtained from ab initio calculations are used as input for high temperature series expansions (HTSEs) to compute other magnetic parameters. The exchange interactions between the magnetic atoms Cr-Cr in CrSb are studied using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility are given up to tenth order ( x = J 1 (Cr-Cr)/ k B T ). The Neel temperature T N is obtained by HTSEs of the magnetic susceptibility combined with the Pade approximant method. The critical exponent γ associated with the magnetic susceptibility is deducedas well.