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THEORETICAL-STUDY OF HIGH-DENSITY PHASES OF COVALENT SEMICONDUCTORS .1. AB-INITIO TREATMENT

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Original languageEnglish
Pages (from-to)5329-5340
Number of pages12
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume49
Issue number8
StatePublished - 15 Feb 1994

Abstract

We present detailed calculations using the total-energy pseudopotential method in the local-density approximation of the relative stability and pressure-induced behavior of complex tetrahedrally bonded structures formed metastably in silicon and germanium by depressurization from their metallic phases. The corresponding structures in carbon are also investigated. These calculations present direct atomistic relaxation of BC8 under the influence of Hellmann-Feynman forces and, to our knowledge, the first calculations on the ST12 structure using any form of relaxation. We also present evidence to show that in both Si and Ge the BC8 and ST12 structures are covalently bonded, while the equivalent structures in carbon cannot support such covalent bonding.

    Research areas

  • ELECTRONIC-PROPERTIES, MOLECULAR-DYNAMICS, AMBIENT PRESSURE, SI-III, SILICON, PSEUDOPOTENTIALS, GERMANIUM, CARBON, STATE, IV

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