The role of d-states in semiconductors

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Description

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.

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5 p.

Creation Information

Harrison, W.A. & Straub, G.K. December 31, 1998.

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  • Harrison, W.A. Stanford Univ., CA (United States). Dept. of Applied Physics
  • Straub, G.K. Los Alamos National Lab., NM (United States)

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Description

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.

Physical Description

5 p.

Notes

INIS; OSTI as DE99001790

Source

  • 24. international conference on the physics of semiconductors, Jerusalem (Israel), 2-7 Aug 1998

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  • Other: DE99001790
  • Report No.: LA-UR--98-2879
  • Report No.: CONF-980829--
  • Grant Number: W-7405-ENG-36
  • DOI: 10.2172/319829 | External Link
  • Office of Scientific & Technical Information Report Number: 319829
  • Archival Resource Key: ark:/67531/metadc674969

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Creation Date

  • December 31, 1998

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  • July 25, 2015, 2:20 a.m.

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  • Feb. 29, 2016, 7:22 p.m.

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Harrison, W.A. & Straub, G.K. The role of d-states in semiconductors, report, December 31, 1998; New Mexico. (digital.library.unt.edu/ark:/67531/metadc674969/: accessed September 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.