Theoretical investigation of the structure and properties of the VN(111) monolayer on the MgO(111) surface

The VN(111) monolayer on the MgO(111) surface has been simulated and optimized in terms of the density functional theory (DFT) calculations. The most favorable arrangement of vanadium nitride on the surface of the magnesium oxide plate has been found. The band structure and densities of states for t...

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Bibliographic Details
Published in:Physics of the solid state 2014-02, Vol.56 (2), p.229-234
Main Authors: Kuklin, A. V., Kuzubov, A. A., Eliseeva, N. S., Tomilin, F. N., Fedorov, A. S., Krasnov, P. O.
Format: Article
Language:English
Subjects:
Metals
Physics
Physics and Astronomy
Solid State Physics
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Summary:The VN(111) monolayer on the MgO(111) surface has been simulated and optimized in terms of the density functional theory (DFT) calculations. The most favorable arrangement of vanadium nitride on the surface of the magnesium oxide plate has been found. The band structure and densities of states for the VN(111) monolayer have been calculated. It has been concluded based on the densities of states for the VN monolayer on the MgO surface that this structure exhibits properties of a diluted magnetic semiconductor.
ISSN:1063-7834
1090-6460
DOI:10.1134/S1063783414020164