Effect of hydrostatic pressure on electronic and magnetic properties by dft modelling in antiferromagnetic Fe50Rh50 alloy

Abstract

Here, a magnetoelastic Fe50Rh50 alloy were studied in a configuration of antiferromagnetic (AFM) ordering along [001] direction under the influence of an external hydrostatic pressure. Spin-polarized calculations were made by density functional theory (DFT) using CASTEP code. A cubic crystal structure (bcc, type CsCl) was constructed with a type-II AFM ordering. Only the Fe atoms were considered to have antiparallel coupling in two identical spin sublattices between successive layers of (111) iron planes, where no spin is established on the Rh atoms. Total (DOS) and partial density of electronic states (PDOS) are calculated. Specifically, the changes in electronic structure induced by an external stress were analyzed. A redistribution of electron population on s, p and d orbitals were observed in DOS and PDOS for high hydrostatic pressures (above 1 GPa). Finally, the stability of crystal structure was analyzed.