Article ID Journal Published Year Pages File Type
5393096 Computational and Theoretical Chemistry 2015 5 Pages PDF
Abstract
TDOS and PDOSs [Mn (3d), Os (5d) and O (2p)] for Ba2MnOsO6 from (a) DFT-LSDA and (b) DFT-LSDA+U (U = 4.0 eV for Mn (3d) and U = 1.0 eV for Os (5d)).187
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
The influence of B′(5d)-site substitution on structural, electronic and magnetic properties of Mn-based Ba2MnB′O6 (B′ = W, Re and Os): DFT-LSDA(+U) computational approaches
Authors
,