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Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na2Fe2Se2O from first principles

โœ Scribed by D.V. Suetin; I.R. Shein; A.L. Ivanovskii


Book ID
119373326
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
650 KB
Volume
152
Category
Article
ISSN
0038-1098

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We have investigated the structural, magnetic, and electronic properties of SrRu 1-x Cr x O 3 , using firstprinciples density functional theory within the generalized gradient approximation (GGA) + U schemes. The entire series of SrRu 1-x Cr x O 3 (x = 0, 0.125, 0.25, 0.5) are stabilized in the pero