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http://dx.doi.org/10.4283/JKMS.2005.15.5.257

First-principles Study on Half-metallicity and Magnetism for Zinc-blende CrS(001) Surface  

Byun, Y.S. (Department of Physics, Inha University)
Lee, J.I. (Department of Physics, Inha University)
Publication Information
Journal of the Korean Magnetics Society / v.15, no.5, 2005 , pp. 257-260 More about this Journal
Abstract
We investigated the half-metallicity and magnetism for the zinc-blende CrS(001) surfaces by use of the full-potential linearized augmented plane wave (FLAPW) method. We considered two-types of (001) surfaces terminated by Cr (Cr-Term) and S (S-Term) atoms, respectively. From the calculated layer-by-layer density of states, it is found that both of the systems retain the half-metallicity at the (001) surfaces. The calculated magnetic moment ($4.07\;{\mu}_B$) for the CrS(S) atom in Cr-Term is enhanced considerably compared to the bulk value ($3.61\;{\mu}_B$) while that ($3.15\;{\mu}_B$) of the Cr(S-1) in S-Term is much reduced.
Keywords
CrS; half-metallicity; magnetism; density of states (DOS);
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