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ENDOR, the F‐Center Ground State, and Conduction Bands in Alkali Halide Crystals
Author(s) -
Fowler W. B.,
Kunz A. B.
Publication year - 1970
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.19700400126
Subject(s) - ground state , alkali metal , center (category theory) , halide , atomic physics , maxima and minima , chemistry , conduction band , state (computer science) , physics , molecular physics , crystallography , quantum mechanics , inorganic chemistry , mathematics , electron , mathematical analysis , algorithm
Although both experiment and theory indicate that the lowest conduction‐band minimum in most alkali halides is at k = 0 , recent theoretical analysis by Grachev, Deigen, and Pekar of ENDOR data on the F ‐center ground state suggests that in KCl and NaF the lowest minima may be away from k = 0 , along the (100) direction. In this paper we discuss the problem of precise calculation of the F‐center ground state and interpretation of ENDOR data. We present the result of a calculation, based on a new local‐orbital approximation to the Hartree‐Fock equations, of the F‐center ground state in KCl. This calculation does not agree in all respects with experimental results. We present a critical analysis of the technique of Grachev et al., and show that if one uses different ENDOR data and a slightly different approach, the case for (100) minima in KCl is considerably weakened.