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Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2

Abstract:

The geometries and electronic structures of CuAl1-x Crx O2 have been investigated using density-functional theory with on-site corrections for strongly correlated systems (GGA+U) for x=0, 1 2, 1. Al is found to be well described within the ionic model, with a valence charge corresponding to a +3 oxidation state. Substituting Cr for Al is predicted to increase the density of states at the top of the valence band, in agreement with experimental x-ray photoemission spectroscopy data. Analysis of...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.79.035101

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Journal:
PHYSICAL REVIEW B
Volume:
79
Issue:
3
Publication date:
2009-01-05
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
URN:
uuid:8190eb9b-6d32-493c-b3f4-7ac92f6a3e94
Source identifiers:
41050
Local pid:
pubs:41050

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