Gradient-corrected pseudopotential calculations in semiconductors
- 15 May 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 45 (19) , 11328-11331
- https://doi.org/10.1103/physrevb.45.11328
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.Keywords
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