6533b861fe1ef96bd12c5678
RESEARCH PRODUCT
Simulations of the substitutional sites of Cr3+in LiNbO3from molecular orbital models
F. M. Michel-calendiniC. DaulK. Bellafrouhsubject
Materials scienceNon-bonding orbitalMolecular orbitalCenter (algebra and category theory)Atomic physicsCondensed Matter PhysicsMolecular physicsFragment molecular orbitalElectronic Optical and Magnetic Materialsdescription
Abstract The location of Cr3+ center in LiNbO3 crystals, is analysed from two types of molecular orbital (MO) calculations using MS-LSD and DFT-LCGTO methods. The optimization of the geometries according to the total energies of Cr3+ center at the two sites are presented.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1992-01-01 | Ferroelectrics |