Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102354
Title: Electronic structure and spectra of CuO
Authors: Ekuma, C. E.
Anisimov, V. I.
Moreno, J.
Jarrell, M.
Issue Date: 2014
Publisher: Springer Heidelberg
Citation: Electronic structure and spectra of CuO / C. E. Ekuma, V. I. Anisimov, J. Moreno, et al. — DOI 10.1140/epjb/e2013-40949-5 // European Physical Journal B. — 2014. — Vol. 87. — Iss. 1. — P. 1-6. — 23.
Abstract: We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking into account electronic correlations in DFT + U gave antiferromagnetic insulator with energy gap and magnetic moment values in good agreement with experimental data. The electronic states around the Fermi level are formed by partially filled Cu 3dx²−y² orbitals with significant admixture of O 2p states. Theoretical spectra are calculated using DFT + U electronic structure method and their comparison with experimental photoemission and optical spectra show very good agreement. © 2014, EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.
Keywords: COMPUTATIONAL METHODS
CALCULATIONS
COMPUTATION THEORY
COMPUTATIONAL METHODS
ELECTRONIC STRUCTURE
MAGNETIC MOMENTS
ANTIFERROMAGNETIC INSULATORS
DFT + U
DFT CALCULATION
ELECTRONIC CORRELATION
FIRST-PRINCIPLES CALCULATION
OPTICAL SPECTRA
ORBITALS
THEORETICAL SPECTRA
DENSITY FUNCTIONAL THEORY
URI: http://hdl.handle.net/10995/102354
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84941808470
PURE ID: 413003
ISSN: 14346028
DOI: 10.1140/epjb/e2013-40949-5
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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