Embedded cluster calculation of the Ce3+ impurity in Lu2SiO5 crystals including crystal lattice relaxation and polarization

Results of electronic structure studies of the Ce³⁺ impurity in Lu₂SiO₅ crystals allowing for lattice polarization and relaxation are given. The calculations were performed by the embedded cluster method combining the scattered wave and molecular static methods. The effect of lattice deformation induced by the defect on the results of calculations is discussed. Translated fromZhurnal Strukturnoi Khimii, Vol. 38, No. 6, pp. 1046–1052, November–December, 1997.