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 |
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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 |
ASJC Scopus subject areas
- Condensed Matter Physics