Surface properties of the refractory metal-nitride semiconductor ScN

Screened-exchange LDA-FLAPW investigations

C. Stampfl, R. Asahi, Arthur J Freeman

Research output: Contribution to journalArticle

Abstract

Density-functional theory calculations employing the screened-exchange local-density approximation (SX-LDA) with the full potential linearized augmented plane-wave method have recently shown that the relatively unexplored refractory nitrides ScN, YN, and LaN are semiconductors. For the ScN(001) surface, the present calculations predict that the ideal-relaxed surface has the lowest formation energy for most of the range of the allowed chemical potentials-and is semiconducting-while N-deficient structures, which are predicted to form for Sc-rich conditions, are metallic in nature. Compared to the LDA surface-state band structures, the SX-LDA selectively pushes down the valence bands for the Sc-terminated surface and pushes up the conduction bands for the N-terminated structure.

Original languageEnglish
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number16
DOIs
Publication statusPublished - Jan 1 2002

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metal nitrides
refractory metals
Refractory metals
Nitrides
surface properties
Surface properties
Local density approximation
Semiconductor materials
Chemical potential
Surface states
Valence bands
Conduction bands
Refractory materials
Band structure
Density functional theory
refractories
energy of formation
approximation
nitrides
conduction bands

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "Density-functional theory calculations employing the screened-exchange local-density approximation (SX-LDA) with the full potential linearized augmented plane-wave method have recently shown that the relatively unexplored refractory nitrides ScN, YN, and LaN are semiconductors. For the ScN(001) surface, the present calculations predict that the ideal-relaxed surface has the lowest formation energy for most of the range of the allowed chemical potentials-and is semiconducting-while N-deficient structures, which are predicted to form for Sc-rich conditions, are metallic in nature. Compared to the LDA surface-state band structures, the SX-LDA selectively pushes down the valence bands for the Sc-terminated surface and pushes up the conduction bands for the N-terminated structure.",
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AB - Density-functional theory calculations employing the screened-exchange local-density approximation (SX-LDA) with the full potential linearized augmented plane-wave method have recently shown that the relatively unexplored refractory nitrides ScN, YN, and LaN are semiconductors. For the ScN(001) surface, the present calculations predict that the ideal-relaxed surface has the lowest formation energy for most of the range of the allowed chemical potentials-and is semiconducting-while N-deficient structures, which are predicted to form for Sc-rich conditions, are metallic in nature. Compared to the LDA surface-state band structures, the SX-LDA selectively pushes down the valence bands for the Sc-terminated surface and pushes up the conduction bands for the N-terminated structure.

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