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- Title
Electric Field Gradients of Light Impurities in TiO<sub>2</sub> Calculated by the Full Potential KKR Green's Function Method.
- Authors
Ogura, M.; Akai, H.
- Abstract
The electric field gradients (EFGs) of B, N, O and Na in TiO2 were calculated by the full potential Korringa–Kohn–Rostoker (KKR) Greens function method in the framework of the density functional theory. The agreement with the experiments was much improved from the previous calculations that were based on the muffin-tin potential model.
- Subjects
ELECTRIC fields; FIELD theory (Physics); GREEN'S functions; DIFFERENTIAL equations; POTENTIAL theory (Mathematics); DENSITY functionals; HYPERFINE interactions; ELECTRON paramagnetic resonance
- Publication
Hyperfine Interactions, 2004, Vol 158, Issue 1-4, p99
- ISSN
0304-3843
- Publication type
Article
- DOI
10.1007/s10751-005-9015-5