Physics – Condensed Matter – Materials Science
Scientific paper
2003-07-09
Physics
Condensed Matter
Materials Science
6 pages, 3 figures, submitted to Phys. Rev. B
Scientific paper
10.1103/PhysRevB.69.125212
We study the effect of semicore states on the self-energy corrections and electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are computed within the GW approach, and electronic states are expanded in a plane-wave basis. For these materials, we generate {\it ab initio} pseudopotentials treating as valence states the outermost two shells of atomic orbitals, rather than only the outermost valence shell as in traditional pseudopotential calculations. The resulting direct and indirect energy gaps are compared with experimental measurements and with previous calculations based on pseudopotential and ``all-electron'' approaches. Our results show that, contrary to recent claims, self-energy effects due to semicore states on the band gaps can be well accounted for in the standard valence-only pseudopotential formalism.
Ismail-Beigi Sohrab
Louie Steven G.
Tiago Murilo L.
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