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Density functional calculations on the charge-ordered and valence-mixed modification of

✍ Scribed by Spiel, Christian; Blaha, Peter; Schwarz, Karlheinz


Book ID
121389530
Publisher
The American Physical Society
Year
2009
Tongue
English
Weight
1004 KB
Volume
79
Category
Article
ISSN
1098-0121

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πŸ“œ SIMILAR VOLUMES


Effect of surrounding point charges on t
✍ Evgueni B. Kadossov; Karen J. Gaskell; Marjorie A. Langell πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 559 KB

## Abstract Embedded Ni__~x~__O__~x~__ clusters (__x__ = 4–12) have been studied by the density‐functional method using compensating point charges of variable magnitude to calculate the ionic charge, bulk modulus, and lattice binding energy. The computations were found to be strongly dependent on t