Ab Initio Study of Electronic and Magnetic Structure and Structural Phase Transition of (Fe1 - xMnx)2P1 - yGey Alloys
J. Deniszczyk, A. Woźniakowski
Institute of Materials Science, University of Silesia, Bankowa 12, 40-007 Katowice, Poland
R. Kolano and A. Kolano-Burian
Institute of Non-Ferrous Metals, J. Sowińskiego 5, 44-100 Gliwice, Poland
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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 effect. Calculations confirmed the strong relationship between the magnetic state and crystal structure of the alloy. To investigate the isostructural phase transition driven by external magnetic field observed in (Fe0.9Mn1.1)P0.8Ge0.2 we utilized the fixed spin moment approach. Total energy analysis confirmed the occurrence of isostructural phase transition.
DOI: 10.12693/APhysPolA.121.1162
PACS numbers: 71.20.Be, 75.20.Hr