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A comparative study of the atomic and electronic structure of F centers in ferroelectric KNbO3: Ab initio and semi-empirical calculations

✍ Scribed by E.A. Kotomin; N.E. Christensen; R.I. Eglitis; G. Borstel


Book ID
117627199
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
636 KB
Volume
10
Category
Article
ISSN
0927-0256

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Within the framework of density-functional theory in local-density approximation (DFT-LDA) we perform first-principles calculations for the atomic and electronic structure of diamond surfaces. The electron-ion interaction is described by a soft non-local carbon pseudopotential. For the C(100) surfac