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Ab initio study of the half-metal to metal transition in strained magnetite

✍ Scribed by Friák, Martin; Schindlmayr, Arno; Scheffler, Matthias


Book ID
127114573
Publisher
Institute of Physics
Year
2007
Tongue
English
Weight
439 KB
Volume
9
Category
Article
ISSN
1367-2630

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The electronic structures and magnetic properties in Carbon-doped CeO 2 have been investigated by means of first-principles calculations based on the LSDA+U scheme. The results demonstrate a magnetic moment of 2.00 µ B per supercell with one Carbon dopant which mainly stems from Hund's rule coupling