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Electronic and transport properties of CuCl
Author(s) -
Kunz A. B.,
Weidman R. S.,
Collins T. C.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560160845
Subject(s) - lattice constant , vacancy defect , hydrostatic pressure , ion , condensed matter physics , impurity , electron , band gap , lattice (music) , chemistry , valence (chemistry) , atomic physics , physics , diffraction , quantum mechanics , thermodynamics , organic chemistry , acoustics
In this article we present a set of fully self‐consistent studies of the energy bands' defect and/or impurity levels in CuCl. These studies are performed as a function of lattice constant and uniaxial compression along the (001) direction. The methods employed are the self‐consistent Hartree‐Fock plus correlation corrections method. Calculations are performed for the normal lattice constant, 3% volume reduction, and 15% volume reduction, and for a 2% reduction in lattice constant along the (001) direction. The defect and/or impurity systems studied include F centers, H − centers, OH − centers, O 2− plus anion vacancy centers, and S 2− plus anion vacancy centers. We find the upper valence band is largely Cu 3 d in origin and that for normal lattice constant the band gap is direct, at T, and is about 4.0 eV. Under uniaxial stress or hydrostatic pressure, a weak indirect gap may be generated of insufficient width to agree with Abrikosov's hypothesis. We find, however, that defects or impurities produce electrons near the conduction band. We speculate about the role of these electrons as they may pertain to recent CuCl experiments.