Electronic and Magnetic Structures of PrAg bcc Investigated by First Principle and Series Expansions Calculations

Abstract

Self-consistent ab initio calculations, based on the DFT (Density Functional Theory) approach and using the FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the PrAg. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Pr. The magnetic moment is computed. Obtained data from abinitio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters.