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Energy Bands of CsI (Green's Function Method)
Author(s) -
Rössler U.
Publication year - 1969
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.19690340119
Subject(s) - hydrostatic pressure , conduction band , atomic physics , ionic bonding , hydrostatic equilibrium , chemistry , function (biology) , binding energy , tight binding , physics , molecular physics , ion , computational chemistry , thermodynamics , electronic structure , quantum mechanics , evolutionary biology , biology , electron
Energy bands of CsI in the s.c. and f.c.c. modification have been calculated using the full relativistic Green's function method. Results for ionic and atomic potentials are presented. The splitting of d‐like conduction bands, which is characteristically different in both crystal modifications, is explained by tight‐binding considerations. The binding energy of the Γ 8 − – Γ 6 + excition turns out to be about 30% larger in f.c.c. than in s.c. CsI. The calculated band separations and deformation potentials for hydrostatic pressure are in good agreement with experimental results.