期刊
APPLIED PHYSICS LETTERS
卷 94, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3080210
关键词
ab initio calculations; band structure; cadmium compounds; chalcogenide glasses; chromium compounds; copper compounds; density functional theory; ferromagnetic materials; magnetic moments; magnetic semiconductors; selenium compounds; sulphur compounds; vacancies (crystal)
资金
- NSF MRSEC [DMR-0213985]
First-principles calculations of the electronic structures of chalcogenide spinels with anion vacancy and substitutions are presented. Our calculations predict that Cu(Cd)Cr2S(Se)(4-x), CuCr2S(Se)(4-x)E-x (E=F, Cl, Br), and CdCr2S(Se)(4-x)D-x (D=N, P, As) can be half-metallic over a range of concentrations. The magnetic moment is found to scale approximately linearly on adding or withdrawing electrons and varies between 5.0 and 6.0 mu(B)/f.u.
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