First-principles study on energetics of cBN(001) reconstructed surfaces

Jun Yamauchi, Masaru Tsukada, Satoshi Watanabe, Osamu Sugino

Research output: Contribution to journalArticle

49 Citations (Scopus)

Abstract

Total energies of various reconstructed configurations of cubic boron nitride (001) surfaces are studied systematically by the local density functional approach with ultrasoft pseudopotentials. Stable phases as a function of nitrogen chemical potential are predicted theoretically. Furthermore, we examine the validity of the electron counting rule, which plays an important role in the GaAs study, and obtain the supplemental factors to determine stable surface structures. The difference between cBN and GaAs surfaces is also discussed.

Original languageEnglish
Pages (from-to)L1037-L1041
JournalSurface Science
Volume341
Issue number3
DOIs
Publication statusPublished - 1995 Nov 10
Externally publishedYes

Keywords

  • Boron nitride
  • Density functional calculations
  • Semiconducting surfaces
  • Surface defects
  • Surface energy
  • Surface relaxation and reconstruction
  • Surface structure
  • Surface thermodynamics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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