Unified calculations of spin-Hamiltonian parameters and optical band positions for Ni+ ion in AgGaSe2 crystal

摘要: The complete diagonalisation (of energy matrix) method based on the two-spin-orbit-parameter model is applied to unifiedly calculate spin-Hamiltonian parameters (g factors g//, g⊥ and hyperfine structure constants A//, A⊥) optical band positions for Ni+ ion in silver gallium selenide (AgGaSe2) crystal. In model, besides contribution due spin-orbit parameter of central dn (i.e., one-spin-orbit-parameter traditional crystal-field theory), that ligand ions are taken into account. calculated results reasonably consistent with experimental values. local centre AgGaSe2 estimated through calculation. also these electron paramagnetic resonance data. It found although close those hence values,...