Multiple scattering method applied to the electronic structure and spectra of the impurity ions Cu2+, Ni2+, Co2+, Fe2+ and their tetrahedral environments in ZnO,ZnS and CdS期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Multiple scattering method applied to the electronic structure and spectra of the impurity ions Cu²⁺, Ni²⁺, Co²⁺, Fe²⁺ and their tetrahedral environments in ZnO,ZnS and CdS

Authors:	Manoel L. de Siqueira Sven Larsson

Affiliation:	Quantum Theory Project, University of Florida, Gainesville, Florida 32601, USA

Abstract:	The multiple scattering method with local exchange and muffin-tin potentials is applied to tetrahedral clusters with Cu²⁺, Ni²⁺, Co²⁺ and Fe²⁺ as central ions and oxygen and sulphur as ligands. The calculated orbital energy differences ?(t₂^) - ?(e^) are compared to Δ_t values deduced from optical spectra. The agreement is fairly good.

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