A Quantitative Estimation of the Admixture in the Ground State Wave Function of Cu 2+  in Low‐Symmetry Crystal Fields | Zendy

Bhaskar Rao T. | Zendy; Narayana M. | Zendy

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A Quantitative Estimation of the Admixture in the Ground State Wave Function of Cu 2+ in Low‐Symmetry Crystal Fields

Author(s) -

Bhaskar Rao T.,

Narayana M.

Publication year - 1981

Publication title -

physica status solidi (b)

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.51

H-Index - 109

eISSN - 1521-3951

pISSN - 0370-1972

DOI - 10.1002/pssb.2221060224

Subject(s) - ground state , hamiltonian (control theory) , wave function , crystal (programming language) , symmetry (geometry) , physics , function (biology) , condensed matter physics , atomic physics , quantum mechanics , chemistry , mathematics , geometry , mathematical optimization , evolutionary biology , computer science , biology , programming language

A method of calculating the ground state wave function for Cu 2+ in rhombic crystal fields using the spin‐Hamiltonian parameters is discussed. The expressions for spin‐Hamiltonian parameters are deduced when the ground state contains comparable contributions from | x 2 – y 2 and | 3 z 2 – r 2 including the effect of covalency. The effectiveness of these expressions is illustrated by estimating the wave function for Cu 2+ in four pseudo‐Jahn‐Teller systems, with varying degrees of admixture in the ground state.

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