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Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations

✍ Scribed by Franchini, C.; Podloucky, R.; Paier, J.; Marsman, M.; Kresse, G.


Book ID
121871725
Publisher
The American Physical Society
Year
2007
Tongue
English
Weight
960 KB
Volume
75
Category
Article
ISSN
1098-0121

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A density functional study of ground-sta
✍ Karen G. Doclo; Claude A. Daul; Steven Creve πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 206 KB πŸ‘ 2 views

## Ε½ . Density functional DF theory using both local and gradient-corrected functionals is Ε½ . used to optimize the ground-state geometry of CoAl Cl g . The method to obtain the 2 8 multiplet structure includes first-and second-order electrostatic interactions. From these results and the calculati