Ab initio study of electronic and magnetic structure and structural phase transition of (Fe 1-xMn x) 2P 1-yGe y alloys

Abstract

The paper presents results of the ab initio electronic structure calculations performed for the (Fe0:5Mn0:5)2P0:67Ge0:33 alloy, a member of (Fe1􀀀xMnx)2P1􀀀yGey family of alloys showing a giant magnetocaloric e ffect. Calculations con rmed the strong relationship between the magnetic state and crystal structure of the alloy. To investigate the isostructural phase transition driven by external magnetic eld observed in (Fe0:9Mn1:1)P0:8Ge0:2 we utilized the xed spin moment approach. Total energy analysis con rmed the occurrence of isostructural phase transition.