Colloque

Molecular orbital Study of Co2+ in crystals of CdS, ZnS and Zn0 having C3v symmetry

Soodarsun Jugessur

Jean-Yves Savard

Membre a labase

Soodarsun Jugessur

Résumé du colloque

A semiempirical L CAO Molecular orbital method, developed by Wolfsberg, Helmholtz, Ballhausen and Gray, has been used to calculate the one electron energy levels and state vectors. These are further used as a basis for calculations of various magnetic and optical properties. There is sufficient uncertainty regarding the assignments of the fine structures of the absorption bands, and in the value of the spin-orbit coupling coefficient λ, in previous works by Weakliem, Pappalardo and others. The neglect of anisotropic part of the ligand field may possibly be the cause. Thus, here C3v symmetry instead of Td symmetry, is used in the calculations.