0000000001151741

AUTHOR

C. Daul

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Simulations of the substitutional sites of Cr3+in LiNbO3from molecular orbital models

1992

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.

Materials scienceNon-bonding orbitalMolecular orbitalCenter (algebra and category theory)Atomic physicsCondensed Matter PhysicsMolecular physicsFragment molecular orbitalElectronic Optical and Magnetic MaterialsFerroelectrics
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