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• W1966259077 endingPage "11943" @default.
• W1966259077 startingPage "11937" @default.
• W1966259077 abstract "The binding energy (BE), the equilibrium lattice parameter (${mathit{a}}_{0}$), the bulk modulus (B), and the central-zone transverse-optical phonon frequency (ensuremath{nu}) of seventeen diamond- and zinc-blende-type-structure semiconductors involving atoms belonging to the second to fifth periods have been evaluated. The periodic ab initio Hartree-Fock linear-combination-of-atomic-orbitals program crystal has been used. Core pseudopotentials have been adopted in order to limit the calculation to valence electrons. Thirteen atomic orbitals (2s,6p,5d) per atom have been used. The quality of the pseudopotential results is checked by comparison with all-electron calculations performed on six light-atom systems (diamond, silicon, BN, BP, AlP, SiC). The mean errors of the pseudopotential calculations with respect to experimental data are -38%, +1.2%, +6.5%, and +7.8% for BE, ${mathit{a}}_{0}$, B, and ensuremath{nu}, respectively. A correlation-only density-functional a posteriori correction to the Hartree-Fock total energy is performed, which reduces the absolute BE mean error to 2.6%." @default.
• W1966259077 created "2016-06-24" @default.
• W1966259077 creator A5008962826 @default.
• W1966259077 creator A5027086608 @default.
• W1966259077 creator A5089659275 @default.
• W1966259077 date "1991-05-15" @default.
• W1966259077 modified "2023-10-09" @default.
• W1966259077 title "Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors" @default.
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• W1966259077 doi "https://doi.org/10.1103/physrevb.43.11937" @default.
• W1966259077 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9996969" @default.
• W1966259077 hasPublicationYear "1991" @default.
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