Open AccessFirst principles study on half-metallic ferromagnetismof ternary compounds ZnVSe
Author(s) -
Feng Wang,
Xinqiang Wang,
Nie Zhao-Xiu,
Cheng Zhi-Mei,
Gaobin Liu
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.60.046301
Subject(s) - pseudopotential , condensed matter physics , ferromagnetism , density functional theory , spintronics , spin polarization , materials science , ternary operation , plane wave , electronic band structure , magnetic moment , band gap , half metal , density of states , electronic structure , metal , electron , physics , quantum mechanics , computer science , metallurgy , programming language
We have calculated the electronic structure of ZnVSe2 by the method of first-principles plane wave pseudopotential (PWP) with density functional theory (DFT) combined with generalized gradient approximation (GGA), such as spin polarized energy band structure, density of states, Mulliken population, magnetic moments and so on. The calculation results show that ternary compound ZnVSe2 is a half-metallic ferromagnet that shows significant ferromagnetism, its half-metallic energy band gap reaches 0.443 eV. The electron spin polarization is as high as almost 100%, and therefore, ZnVSe2 may be a useful material for spintronics.