New Theoretical Investigation on the Electronic Structure and Magnetic Interaction for Fluorides MnF2

Abstract

The self-consistent ab initio calculations, based on density functional theory (DFT) approach and using fullpotential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the MnF 2 compounds. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between two adjacent Mn atoms. Magnetic moment considered to lie along (001) axis is computed. The antiferromagnetic and ferromagnetic energies of MnF 2 systems are calculated. Obtained data from ab initio calculations are used as input for the hightemperature series expansion calculations combined with the Padé approximant to compute the Néel temperature and critical exponent. The exchange interactions between the magnetic atoms M-Mn in MnF 2 are calculated using the mean field theory. The high-temperature series expansions Hassan II Academy of Science and Technology, Rabat, Morocco of the magnetic susceptibility with the magnetic moments of Mn in MnF 2 (m Mn ) are given.