Title:	Investigation on the magnetic stability of MnFePSi alloys by first principles calculations
DNr:	SNIC 2014/1-253
Project Type:	SNIC Medium Compute
Principal Investigator:	Börje Johansson <borje.johansson@fysik.uu.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2014-08-26 – 2015-05-01
Classification:	10304 20502
Keywords:

Abstract

Recently, magnetic refrigeration techniques based on the magnetocaloric effect have been considered as a promising alternative to conventional vapor-cycle refrigeration used today due to their high efficiency, environmental friendliness and potential application at room temperature. Among the reported magnetic materials presently, Fe2P type compounds have attracted much attention from the point view of both fundamental science and technology application due to their remarkable potential as magnetnetocaloric candidate materials. Among them, FeMnPSi family is the main focus due to their cheap and non-toxic raw materials, tunable Curie temperature and magnetic transition temperature hysteresis, and good magnetocaloric properties. In this project, the magnetic stability of FeMnPSi alloy will be investigated by the first principles calculations in 2×2×2 supercell (36 atoms).The total energy and magnetic exchange interaction for the samples with different atomic disorder occupation level and structural parameter will be investigated in this project. Our study will be helpful to understand the nature of magnetic stability as well as to tune metamagnetic transformation of magneto-caloric compounds. And the metamagnetic transformation of Fe2P-type compounds with large magnetic entropies will provide more options for developing magnetocaloric materials.