First-principles study of electronic str
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Lang Sun; Guangshe Li; Wendan Cheng; Liping Li
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Article
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2010
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Elsevier Science
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English
β 613 KB
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