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Oxidation of Alkali-Metal Atoms with Nitrous Oxide: Molecular Mechanisms from First Principles Calculations

✍ Scribed by Tishchenko, Oksana; Vinckier, Christian; Nguyen, Minh Tho


Book ID
127276361
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
151 KB
Volume
108
Category
Article
ISSN
1089-5639

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The ab initio VASP-PAW method with the generalized gradient approximation (GGA) has been applied to predict the electronic and magnetic properties of wurtzite-like beryllium oxide (BeO) doped with all 3d metals. Adding of 3d metal ions into BeO transforms the initial non-magnetic insulator BeO into