Abstract
Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe2TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and TiB (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor.
Highlights
As one of the most outstanding material classes, Heusler compounds with a chemical formula of X2 YZ are a large family containing more than 1500 members [1,2]
Heusler compounds resultmagnetic in variedproperties magnetic properties andstructures, electronic configurations of Heuslerofcompounds result in varied and electronic structures, in this paper, we theof influence impurity atom on magnetism and structures electronic in this paper, we studied thestudied influence impurityofFe atom onFemagnetism and electronic structures of of Heusler compound Ti2CoSi
Fe atom atom produces produces aa negative negative impact impact on on the the spin spin down width of of thethe gapgap to vanish, and and the Fermi level level dropsdrops into a into spin adown down energy energygap, gap,causing causingthe the width to vanish, the Fermi spin conduction band
Summary
As one of the most outstanding material classes, Heusler compounds with a chemical formula of X2 YZ are a large family containing more than 1500 members [1,2]. When the number of valence electrons (VEs) of X atom is more than that of Y atom, Heusler compounds are known to be of a conventional type, i.e., Cu2 MnAl type with a space group of FM-3M, see Figure 1a [3]. Heusler compounds possess high Curie temperature, and their lattice constants are very close to many. Sci. 2018, 8, 2200 half-metallic Heusler compounds possess high Curie temperature, and their lattice constants are very close to many semiconductors, such as MgO and GaAs. Sci. 2018, 8, 2200 half-metallic Heusler compounds possess high Curie temperature, and their lattice constants are very close to many semiconductors, such as MgO and GaAs They are, regarded as one of semiconductors, as MgOfor and.
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