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Article title THE INFLUENCE OF ANTIFERROMAGNETIC ORDERING ON ELECTRONIC STRUCTURE OF 3D-TRANSITION METALS MONOSULFIDES IN AB INITIO CALCULATIONS WITH LDA+U CORRECTION
Authors A.A. Lavrent’ev, B.V. Gabrel’yan, P.N. Shkumat, B.B. Kulagin, I.Ya. Nikiforov
Section SECTION II. NANOMATERIALS
Month, Year 04, 2011 @en
Index UDC 621.315
DOI
Abstract The calculations of electronic structure of 3d-metal monosulfides with different crystallo-graphic layers antiferromagnetic ordering were performed using LAPW+lo modified method. It was shown that the transition metal-semiconductor occurs in several monosulfides, caused by the metal d-states splitting under antiferromagnetic ordering. To achieve the value of Eg close to the experimental one the LDA+U correction was applied.

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Keywords Monosulfides; metal-insulator transition; electronic structure; antiferromagnetic ordering, energy gap.
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