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 language | English |
|---|---|
| Article number | 161204 |
| Pages (from-to) | 1612041-1612044 |
| Number of pages | 4 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 65 |
| Issue number | 16 |
| Publication status | Published - Apr 15 2002 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Surface properties of the refractory metal-nitride semiconductor ScN : Screened-exchange LDA-FLAPW investigations. / Stampfl, C.; Asahi, R.; Freeman, Arthur J.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 16, 161204, 15.04.2002, p. 1612041-1612044.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Surface properties of the refractory metal-nitride semiconductor ScN
T2 - Screened-exchange LDA-FLAPW investigations
AU - Stampfl, C.
AU - Asahi, R.
AU - Freeman, Arthur J
PY - 2002/4/15
Y1 - 2002/4/15
N2 - 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.
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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M3 - Article
VL - 65
SP - 1612041
EP - 1612044
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 16
M1 - 161204
ER -