Ab Initio and High-Temperature Series Expansion Study of Electronic Structure and Magnetic Properties of CoF2

Abstract

The self-consistent ab initio calculations, based on density functional theory (DFT) approach and using full-potential linearized augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the CoF2 compounds. Polarized spin and spin–orbit coupling are included in calculations within the framework of the ferromagnetic state between two adjacent Co atoms. Magnetic moment considered to lie along (001) axes is computed. The antiferromagnetic and ferromagnetic energies of CoF2 system are calculated. Data obtained from ab initio calculations are used as an input for the high-temperature series expansion (HTSE) calculations combined with the Pade approximant to compute the Neel temperature and critical exponent. The exchange interactions between the magnetic atoms Co–Co in CoF2 are established. The critical exponent associated with the magnetic susceptibility is obtained.