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

49 Citations (Scopus)

Abstract

The authors have performed the first ab-initio investigation of the hypothetical IV-VI compound GeC with zincblende structure, and have compared its properties with those of SiC. The calculations are performed using a planewave 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, they 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 beta -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)
Article number014
Pages (from-to)741-754
Number of pages14
JournalModelling and Simulation in Materials Science and Engineering
Volume1
Issue number5
DOIs
StatePublished - 1993

Fingerprint

Pseudopotential
zincblende
Electronic Structure
pseudopotentials
Electronic structure
electronic structure
Local density approximation
Tin
Energy Functional
Approximation
approximation
Plane Wave
Semiconductors
tin
Energy gap
Phase Transition
Phase transitions
Unstable
Semiconductor materials
Decomposition

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)
  • Modeling and Simulation
  • Materials Science(all)

Cite this

Energetics and electronic structure of the hypothetical cubic zincblende form of GeC. / Sankey, O. F.; Demkov, A. A.; Petuskey, William; McMillan, P. F.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 1, No. 5, 014, 1993, p. 741-754.

Research output: Contribution to journalArticle

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