Published November 2004
| Version v1
Journal article
Electric Field Gradients of Fluorides Calculated by the Full Potential KKR Green's Function Method
Creators
- 1. Japan Science and Technology Agency (Japan)
- 2. Osaka University, Department of Physics, Graduate School of Science (Japan)
Description
We report on the calculation of electric field gradients (EFGs) of MgF2, MnF2, CoF2, NiF2 and ZnF2. EFGs were calculated by the full potential Korringa-Kohn-Rostoker (KKR) Green's function method in the framework of the density functional theory. While EFG calculation of these fluorides are rather difficult in the muffin-tin-potential model, due to its sensitivity to the muffin-tin radius, no difficulties arise in the present full potential treatments. EFGs calculated by this method well reproduce experimental data.
Additional details
Identifiers
Publishing Information
- Journal Title
- Hyperfine Interactions
- Journal Volume
- 158
- Journal Issue
- 1-4
- Journal Page Range
- p. 95-98
- ISSN
- 0304-3843
- CODEN
- HYINDN
Conference
- Title
- 13. international conference on hyperfine interactions; 17. international symposium on nuclear quadrupole interactions
- Acronym
- HFI/NQI 2004
- Dates
- 22-27 Aug 2004
- Place
- Bonn (Germany)
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 43027837
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- COBALT FLUORIDES; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; ELECTRIC FIELDS; GREEN FUNCTION; MAGNESIUM FLUORIDES; MANGANESE FLUORIDES; MUFFIN-TIN POTENTIAL; NICKEL FLUORIDES; QUADRUPOLE MOMENTS; SENSITIVITY; ZINC FLUORIDES
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; CALCULATION METHODS; COBALT COMPOUNDS; FLUORIDES; FLUORINE COMPOUNDS; FUNCTIONS; HALIDES; HALOGEN COMPOUNDS; MAGNESIUM COMPOUNDS; MANGANESE COMPOUNDS; MANGANESE HALIDES; NICKEL COMPOUNDS; POTENTIALS; SIMULATION; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS; ZINC COMPOUNDS; ZINC HALIDES
Optional Information
- Copyright
- Copyright (c) 2004 Springer Science+Business Media, Inc.