First-principles calculations of half-metallic zinc-blende type superlattices

Half-metallic zinc-blende superlattices of CrAs/GaAs, MnAs/GaAs and VAs/GaAs have been calculated by a first-principles techniques to investigate the dependence of electronic properties and related ones on transition metals. For all cases half-metallicity has been preserved. The chemical shifts have...

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Bibliographic Details
Published in:Computational materials science 2006-05, Vol.36 (1), p.143-146
Main Authors: Geshi, M., Shirai, Masafumi, Kusakabe, K., Suzuki, N.
Format: Article
Language:English
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Summary:Half-metallic zinc-blende superlattices of CrAs/GaAs, MnAs/GaAs and VAs/GaAs have been calculated by a first-principles techniques to investigate the dependence of electronic properties and related ones on transition metals. For all cases half-metallicity has been preserved. The chemical shifts have been investigated and the difference at the interface is caused by the difference of the electronic configuration. The potential barriers has been estimated by using the data of the chemical shift.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2004.11.013