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Current issue   Ukr. J. Phys. 2017, Vol. 62, N 7, p.615-624


Kupchak I., Serpak N.

V.E. Lashkaryov Institute of Semiconductor Physics, Nat. Acad. of Sci. of Ukraine
(41, Nauka Ave., Kyiv 03028, Ukraine; e-mail: kupchak@isp.kiev.ua)

Electronic and Magnetic Properties of Spinel Co3O4 (111) Surface in GGA + U Approximation

Section: Solid Matter
Original Author's Text: Ukrainian/English

Abstract: The atomic structure and electronic properties of the spinel Co3O4 (111) surface are calculated
within the methods of density functional theory. Possible types of the surface are analyzed, and
their formation energies are calculated. Electron states formed at the surface by broken bonds
are studied in detail, and their partial density of states is calculated. It is shown that, unlike
the bulk of spinel, its surface has nontrivial magnetic properties, because Co atoms acquire an
additional magnetic moment under near-surface conditions.

Key words: spinel, cobalt oxide, magnetic surface structure.