Search for new half-metallic ferromagnets in semi-Heusler alloys NiCrM (M = P, As, Sb, S, Se and Te)

被引：63

作者：

Zhang, M ^{[1
]}

Dai, XF ^{[1
]}

Hu, HN ^{[1
]}

Liu, GD ^{[1
]}

Cui, YT ^{[1
]}

Liu, ZH ^{[1
]}

Chen, JL ^{[1
]}

Wang, JL ^{[1
]}

Wu, GH ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Phys, State Key Lab Magnetism, Beijing 100080, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2003年 / 15卷 / 46期

关键词：

D O I：

10.1088/0953-8984/15/46/008

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The first-principles calculation within density-functional theory is used to search for new candidates of half-metallic ferromagnets in semi-Heusler alloys NiCrM (M P, As, Sb, S, Se and Te). Our calculations predict that NiCrP, NiCrSe and,NiCrTe are half-metallic ferromagnets (HMFs) with magnetic moments of nearly 3 or 4 mu(B)/fu and HM gaps of 0.263, 0.047 and 0.102 eV, respectively. Other compounds are so-called nearly HMFs. Substitution of the sp atoms cannot be responsible. for the formation of the band gap, but. results in a shift in the Fermi level and the loss of half-metallicity. The half-metallicity of NiCrP and NiCrTe can be retained when the lattice. parameter is changed by about 2%-3%.

引用

页码：7891 / 7899

页数：9

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