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
PseudopotentialLocal-density approximationDensity functional theoryHomogeneousLattice (music)Lattice constantPhysicsCondensed matter physicsSemiconductorMaterials scienceAtomic physicsQuantum mechanicsStatistical physics
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Publication Info
- Year
- 1992
- Type
- article
- Volume
- 45
- Issue
- 19
- Pages
- 11328-11331
- Citations
- 76
- Access
- Closed
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Cite This
Gerardo Ortíz
(1992).
Gradient-corrected pseudopotential calculations in semiconductors.
Physical review. B, Condensed matter
, 45
(19)
, 11328-11331.
https://doi.org/10.1103/physrevb.45.11328
Identifiers
- DOI
- 10.1103/physrevb.45.11328