Energetics and electronic structure of the hypothetical cubic zincblende form of gec

O. F. Sankey, A. A. Demkov, William Petuskey, P. F. McMillan

Research output: Contribution to journalArticle

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Abstract

We have performed the first ab-initio investigation of the hypothetical IV-IV compound GeC with zincblende structure, and have compared its properties with those of SiC, The calculations are performed using a ptanewave expansion within the local density approximation and the pseudopotential approximation. It is found that GeC, like SiC, is a wide- gap semiconductor with an indirect bandgap. Unlike SiC, we find that GeC is thermodynamically unstable toward decomposition into its segregated components under zero pressure. However, it becomes significantly more stable under pressure up to the phase transition of Ge to the /1-tin structure. The effect of different choices of the form and generating scheme for the pseudopotential and the form for the correlation energy functional on the results of such calculations is also discussed.

Original languageEnglish (US)
Pages (from-to)741-754
Number of pages14
JournalModelling and Simulation in Materials Science and Engineering
Volume1
Issue number5
DOIs
StatePublished - Oct 1993

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ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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