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Charge‐Ordered State in Semiconducting Crystals of the Cs 2 SbCl 6 Type and the Electronic Structure of Sb Ions
Author(s) -
Makarov E. F.,
Amelin I. I.,
Ionov S. P.
Publication year - 1975
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.2220710113
Subject(s) - ion , linear combination of atomic orbitals , atomic physics , ground state , charge (physics) , electron , crystallography , materials science , atomic orbital , chemistry , physics , quantum mechanics , organic chemistry
Results are presented of a calculation of the ground state energy for the various configurations of Sb ions. It is found, that the 5s 2 5p 2 , 5s 1 5p 2 , and 5s 1 5p 1 atomic configurations correspond to the SbCl 6 3‐ , SbCl 6 2‐ , and SbCl 6 −complexes, respectively. These configurations are near to occupations obtained in the LCAO‐MO terms. The nature of an effective electron attraction on the aig‐orbital in SbCl 6 3‐is discussed. In an atomic approach the energy gap value Δ E is determined. This quantity (Δ E = 0.043 a.u.) is found to be in good agreement with observations.