- 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...
Expand abstract - Publication status:
- Published
- 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
- Copyright date:
- 2009
Journal article
Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2
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