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Coulomb‐correlation effects on the optical properties of β‐Mn 2 V 2 O 7
Author(s) -
Medvedeva N. I.,
Rotermel M. V.,
Krasnenko T. I.
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552338
Subject(s) - antiferromagnetism , condensed matter physics , refractive index , band gap , materials science , coulomb , density functional theory , electronic structure , absorption (acoustics) , density of states , electronic correlation , electronic band structure , electron , physics , optics , quantum mechanics
Electronic structure and optical properties of β‐Mn 2 V 2 O 7 were studied using the density‐functional theory with the generalized gradient approximation (GGA) and including the on‐site electron correlations (GGA + U ). The GGA functional alone gives the insulating antiferromagnetic state, but cannot explain the observed color of β‐Mn 2 V 2 O 7 . We discussed the sensitivity of optical properties toward U and concluded that the U ‐Hubbard term to the Mn 3 d states ∼4 eV is able to reproduce the experimental optical band gap. The low absorption coefficient, reflectivity, and refractive index obtained up to 3 eV predict the good reflection properties of this complex oxide.