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Density-functional calculations of prefactors and activation energies for H diffusion in

✍ Scribed by Sundell, Per G.; Björketun, Mårten E.; Wahnström, Göran


Book ID
121503801
Publisher
The American Physical Society
Year
2007
Tongue
English
Weight
142 KB
Volume
76
Category
Article
ISSN
1098-0121

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Optical excitation energies of MnO y , CrO 2y , and RuO are calculated using the density 4 4 4 functional methodology. A short outline of some important developments in this theory for the determination of excited-state properties is given. A practical working procedure for the calculation of transi