Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2
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 oxi...
| Prif Awduron: | , , , , , |
|---|---|
| Fformat: | Journal article |
| Iaith: | English |
| Cyhoeddwyd: |
2009
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Effect of Cr substitution on the electronic structure of CuAl 1-xCrxO2
Cyhoeddwyd 2009
Journal article