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First-principles electronic structure and its relation to thermoelectric properties of

โœ Scribed by Youn, S. J.; Freeman, A. J.


Book ID
126604914
Publisher
The American Physical Society
Year
2001
Tongue
English
Weight
83 KB
Volume
63
Category
Article
ISSN
1098-0121

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Electronic structures of Mg 1-x Cr x O (x = 0, 0.25, 0.5, 0.75) were investigated based on first-principles calculations using generalized gradient approximation (GGA) and GGA + U. Different magnetic and electronic properties are predicted from the calculated spin-dependent density of states near th