Ab initio, mean field theory and series expansions calculations study of electronic and magnetic properties of antiferromagnetic MnSe alloys

作者：Masrour R^*; Hlil E K; Hamedoun M; Benyoussef A; Mounkachi O; El Moussaoui H

来源：Journal of Magnetism and Magnetic Materials, 2014, 361: 197-200.

DOI：10.1016/j.jmmm.2014.02.060

• MnSe alloy
• Electronic and magnetic structure
• Magnetic moment
• Neel temperature
• Exchange interaction
• HTSE

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 MnSe lattice. Polarized spin and spin orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn lattices. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero field high temperature static susceptibility series of the spin 4.28 nearest neighbor Ising model on face centered cubic (fcc) and lattices is thoroughly analyzed by means of a power series coherent anomaly method (CAM). The exchange interaction between the magnetic atoms and the Neel temperature are deduced using the mean filed and HTSEs theories.

• 出版日期2014-6