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Electronic structure calculations of ferromagnetic and paramagnetic state in magnetocaloric systems: Mn(1-x)T(x)As and Fe(2-x)T(x)P.
Author(s) : TOBOLA J., WIENDLOCHA B., KAPRZYK S., et al.
Summary
The authors present results of electronic structure calculations for two promising MCE materials by the Korringa-Kohn-Rostoker method with coherent potential approximation (KKR-CPA). In this work, KKR-CPA was used not only to investigate properties of chemically disordered systems, but also to simulate paramagnetic state using the 'disordered local moments' (DLM) concept. In order to enlighten modifications of electronic structure in the vicinity of ferromagnetic-paramagnetic (FM-PM) transition, density of states (DOS), total and local magnetic moments, were calculated in MnAs and Fe(2)P. The KKRCPA computations show, that magnetic moment on Fe(3f) disappears in PM state in Fe(2)P, while that one on Fe(3g) remains almost unchanged, with respect to the FM state. It yields strong modifications of DOS near E(F). In MnAs, the calculated magnetic moment on Mn in PM (O) is smaller than that one in FM(H), which also results in DOS modifications near E(F). The authors also present the remarkable variation of local magnetic moments with T impurity in Mn(1-x)T(x)As. Finally, using the calculated DOS in FM and PM the effect of both magneto-elastic transition(Fe2P) as well as magneto-structural transition (MnAs) on electronic part of entropy is discussed.
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- Original title: Electronic structure calculations of ferromagnetic and paramagnetic state in magnetocaloric systems: Mn(1-x)T(x)As and Fe(2-x)T(x)P.
- Record ID : 2007-1589
- Languages: English
- Source: 2nd International Conference on Magnetic Refrigeration at Room Temperature
- Publication date: 2007/04/11
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Indexing
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Themes:
Properties of cryogenic fluids and materials;
Caloric cooling (magnetocaloric, electrocaloric, elastocaloric and barocaloric cooling);
Other refrigerating systems (desiccant cooling, thermoelectrics, thermoacoustics…) - Keywords: Phosphorus; Manganese; Magnetic refrigerator; Research; Arsenic; Alloy; Magnetic property; Material; Iron
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