title: Investigations of the optical spectra and EPR g factors for the tetragonal Cu2+ centers in trigonal ZnCO3 crystal.
abstract: Two distinctive theoretical methods, the complete diagonalization (of energy matrix) method (CDM) and the perturbation theory method (PTM), are employed to calculate the optical band positions and EPR g factors g(||), g(perpendicular) for the tetragonal Cu(2+) centers in trigonal ZnCO(3) crystal. The results from the two methods coincide and are also in good agreement with the experimental values. So both the CDM and PTM are adequate for the investigations of optical and EPR data for d(9) ions in crystals. The tetragonal distortion due to the static Jahn-Teller effect for the tetragonal Cu(2+) centers in trigonal Zn(2+) site of ZnCO(3) is also acquired from the calculations. The results are discussed.
authors: Department of Material Science, Sichuan University, Chengdu, People's Republic of China.
authors: Wei-Qing
authors: WQ
authors: Yang
authors: Wen-Chen
authors: WC
authors: Zheng
authors: Lv
authors: L
authors: He
authors: Hong-Gang
authors: HG
authors: Liu
mesh_terms: D002254:Carbonates / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D003460:Crystallization; D004578:Electron Spin Resonance Spectroscopy / Q000379:methods*; D006801:Humans; D008903:Minerals / Q000737:chemistry; D017967:Zinc Compounds / Q000737:chemistry*
chemical_list: D002254:Carbonates; D008903:Minerals; D017967:Zinc Compounds; D003300:Copper; C036650:zinc carbonate