Density of States and magnetic features of CrTe compounds investigated by first principle, mean field and series expansions calculations

Abstract 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 CrTe compounds. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between two adjacent Cr atoms. The antiferromagnetic and ferromagnetic energies of CrTe systems are obtained. Magnetic moment considered to lie along (001) axes is computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions calculations (HTSEs) to compute other magnetic parameters. The exchange interactions between the magnetic atoms Cr–Cr in CrTe are given using the mean field theory. The high temperature series expansions of the magnetic susceptibility of with the magnetic moments (mCr) in CrTe through Ising model is given up to 10th order series in (x=J1(Cr–Cr)/kBT). The critical temperature TC (K) is obtained by HTSEs of the magnetic susceptibility series combined with the Pade approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.