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First-principles study of the magnetic properties of 4d impurities in Cun clusters

โœ Scribed by Q. Sun; X.G. Gong; Q.Q. Zheng; G.H. Wang

Book ID
107987253
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
430 KB
Volume
209
Category
Article
ISSN
0375-9601

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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