Open AccessFirst-principles study of magnetism and electronic structureof Sb-containing half-Heusler alloys
Author(s) -
Wen Li-Wei,
Yumei Wang,
Pei Hui-Xia,
Jing Ding
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.047110
Subject(s) - condensed matter physics , fermi level , magnetic moment , magnetism , materials science , atom (system on chip) , lattice constant , density functional theory , electronic structure , conduction band , metal , alloy , electronic band structure , physics , electron , metallurgy , diffraction , quantum mechanics , computer science , optics , embedded system
Using the first-principles density functional theory, we calculate the crystal structures, magnetisms and electronic structures of Sb-containing half-Heusler alloys XYSb(X=Ni, Pd, Pt; Y=Mn, Cr). The calculation results show that alloy NiMnSb is half-metal and the others are metals at equilibrium lattice constant. The contribution of the spin magnetic moment of Y element to the total moment is largest for all alloys. It is found that the Fermi level of the minority spin band shifts closer to the bottom of spin-down conduction band with atomic number of X element reducing. The Fermi level moves up due to the compressive strain, away from p bands of Sb atom. Under the compresive stress, PtMnSb, PdMnSb and NiCrSb can induce metal half-metal transitions.