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We propose a practical scheme to calculate structural energies in crystalline semiconductors. The method is applied to Si to calculate changes in charge densities and harmonic energies for TO (), TA (X), and C₁₁-C₁₂ distortions. Cubic anharmonic terms are also found for TO (). For the shear modes a proper description of the electron-electron interaction is found to be vital. Electronic charge densities demonstrate the importance of dynamic redistribution of valence charge in covalent semiconductors.
Wendel et al. (Mon,) studied this question.
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