Nonempirical quantum-chemical calculation of the electric field gradient at the 51V nucleus sites in alkali metavanadates
Abstract
The electric-field gradient tensor at the vanadium nucleus site was calculated ab initio within a cluster model for chained vanadates XVO3 (X=Li, Na, K). A comparison with experiment showed that it suffices to consider only small (VO4)3‑ and (V3O10)5‑ clusters in crystals of this type. The calculation scheme stability with respect to increasing cluster size was analyzed.
- Publication:
-
Physics of the Solid State
- Pub Date:
- October 2002
- DOI:
- 10.1134/1.1514774
- Bibcode:
- 2002PhSS...44.1864V
- Keywords:
-
- Spectroscopy;
- State Physics;
- Vanadate;
- Cluster Size;
- Field Gradient