The electronic structure of LiNb03 polymorphs
EMSL Project ID
1736
Abstract
The recent discover of the first esperimentally verifed oxide in the inverse perovskite structure has led to varied theoretical efforts to explain it. Perovskites of the form AB03 typically have cation A in a +2 valence and high coordination numbers, and B is typically +4 in 6-fold coordination with oxygen. However, the material LiNb03 violates the valence bond rules with Nb occupying the A site and Li occupying the B site. This material undergoes a transformation to an inverse perovskite structure at 40 GPa as observed by C.T. Prewitt and co-workers. It is proposed to collaborate with K. Rosso on simulations of the electronic structure of various polymorphs of LiNb03 and attempt to derive arguments rationalizing the stabililty of this material before and after the 40 GPa transition.
Project Details
Project type
Exploratory Research
Start Date
1999-11-02
End Date
2001-01-01
Status
Closed
Released Data Link
Team
Principal Investigator