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Get Free AccessWe show that two all-electron methods, the full-potential linearized augmented wave method and the projector augmented wave method, yield a metallic groundstate for ${\mathrm{Ce}}_{2}{\mathrm{O}}_{3}$, as opposed to the experimentally observed insulating groundstate. This is in contrast to previous pseudopotential calculations [Phys. Rev. B 71, 041102(R) (2005)], which suffered from an erroneous overestimation of the spin-enhancement factor and a resulting overestimation of the exchange splitting.
Kresse Georg, Peter Blaha, Juarez L. F. Da Silva, M. V. Ganduglia-Pirovano (2005). Comment on “Taming multiple valency with density functionals: A case study of defective ceria”. Physical Review B, 72(23), DOI: 10.1103/physrevb.72.237101.
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Type
Article
Year
2005
Authors
4
Datasets
0
Total Files
0
Language
English
Journal
Physical Review B
DOI
10.1103/physrevb.72.237101
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