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

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.