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THEORETICAL-STUDY OF HIGH-DENSITY PHASES OF COVALENT SEMICONDUCTORS .2. EMPIRICAL-TREATMENT

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Original languageEnglish
Pages (from-to)5341-5352
Number of pages12
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume49
Issue number8
Publication statusPublished - 15 Feb 1994

Abstract

We show that a simple pairwise model for covalent materials provides a good description of the high-density fourfold-coordinated metastable phases BC8 and ST12, in agreement with experimental results and ab initio calculations. We use this potential to study the high-pressure behavior and the free energy. We find that both phases are metastable at all temperatures. The relative energetic stability depends on the parametrization, but the ST12 phase has higher entropy. We therefore conclude that with correct pressure and temperature treatment it may be possible to synthesize ST12 as a high-density metastable phase in Si.

    Research areas

  • SILICON STRUCTURAL ENERGIES, INTERATOMIC POTENTIALS, MODEL, SI, GE, SN

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