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Polarization properties of (1 1̄ 00) and (11 2̄ 0) SiC surfaces from first principles

Physical Review B - Condensed Matter and Materials Physics, ISSN: 1098-0121, Vol: 76, Issue: 8
2007
  • 25
    Citations
  • 0
    Usage
  • 21
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    25
    • Citation Indexes
      25
  • Captures
    21

Article Description

We report on first-principles density functional calculations of nonpolar low-index surfaces of hexagonal silicon carbide. We provide an accurate analysis of the macroscopic bulk spontaneous polarization as a function of the hexagonality of the compound, and we describe in detail the electronic and structural properties of the relaxed surfaces. We revise the methodology to achieve a detailed description of the surface polarization effects. Our results on low-index surfaces reveal a strong in-plane polar contribution, opposing the spontaneous polarization field present in hexagonal polytypes. This in-plane surface polarization component has not been considered before, although it is of significant impact in adsorption experiments, affecting functionalization and growth processes, as well as the electronic properties of confined, low-dimensional systems. © 2007 The American Physical Society.

Bibliographic Details

Giuseppe Piero Brandino; Giancarlo Cicero; Benedetta Bonferroni; Andrea Ferretti; Arrigo Calzolari; Carlo Maria Bertoni; Alessandra Catellani

American Physical Society (APS)

Materials Science; Physics and Astronomy

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