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

¹ Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, BP 63, 46000 Safi, Morocco
² LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, 10090 Rabat, Morocco
³ Institut Néel, CNRS et Université Joseph Fourier, BP 166, 38042 Grenoble cedex 9, France
⁴ Institute of Nanomaterials and Nanotechnologies, MAScIR, 10100 Rabat, Morocco
⁵ Hassan II Academy of Science and Technology, 10100 Rabat, Morocco

^a e-mail: rachidmasrour@hotmail.com

Received: 31 March 2014
Revised: 29 May 2014
Accepted: 8 July 2014
Published online: 12 August 2014

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 = J₁(Cr-Cr)/k_BT). The Néel temperature T_N is obtained by HTSEs of the magnetic susceptibility combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deducedas well.