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May 15, 1992Physical review. B, Condensed matter78 citations

Gradient-corrected pseudopotential calculations in semiconductors

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GOGerardo Ortíz

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Abstract

We have computed cohesive properties for Si, Ge, and GaAs in the framework of pseudopotential density-functional theory, including gradient corrections to the local-density approximation (LDA). Computed cohesive energies are in significantly better agreement with experiment than those given by the LDA, while lattice constants show only a minor improvement. The Kohn-Sham single-particle spectrum reveals a systematic k-dependent repulsion between occupied and unoccupied states. Finally we discuss the screening properties of a gradient-corrected homogeneous electron gas.

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Gerardo Ortíz (1992) studied this question.

synapsesocial.com/papers/6a0805528d56e99c01107416https://doi.org/10.1103/physrevb.45.11328
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