The role of d-states in semiconductors
- Stanford Univ., CA (United States). Dept. of Applied Physics
- Los Alamos National Lab., NM (United States)
The shift in the valence-band maxima due to pd-coupling is calculated in tight-binding theory using universal coupling matrix elements and Hartree-Fock term values. The resulting shifts are smaller than those predicted by Wei and Zunger in the Local Density Approximation, largely because d-states lie much lower, relative to the valence-band maximum, from hartree-Fock theory. Comparison with experimental energy differences indicates Hartree-Fock is more appropriate. This suggests that the much simpler theory may be preferable for estimating the valence-band shift and the many other related properties affected by d-states.
- Research Organization:
- Los Alamos National Lab., NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 319829
- Report Number(s):
- LA-UR--98-2879; CONF-980829--; ON: DE99001790
- Country of Publication:
- United States
- Language:
- English
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