Lattice relaxation of a ZnO(000 1) surface accompanied by a decrease in antibonding feature

Hideyuki Maki, Noboru Ichinose, Naoki Ohashi, Hajime Haneda, Junzo Tanaka

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The lattice relaxation of a ZnO single crystal with the (000 1) polar surface terminated by Zn ions was investigated on the basis of DV-Xα calculations. The chemical bonding states of ZnO were evaluated using cluster models of [Zn13O13] for the (000 1) surface and [Zn19O20]2- for the bulk. From bond overlap populations, it was shown that the covalent bond strength of the surface took a maximal value for the lattice elongation of 0.04 nm, being ascribed to the decrease in the antibonding feature between Zn-3d and O-2p orbitals. The covalent bonding plays an important role in the lattice relaxation of the (000 1) ZnO surface.

Original languageEnglish
Pages (from-to)114-118
Number of pages5
JournalJournal of Crystal Growth
Volume229
Issue number1
DOIs
Publication statusPublished - 2001 Jul 2
Externally publishedYes

Keywords

  • A1. Computer simulation
  • A1. Surface structure
  • A1. Surfaces
  • B1. Oxides
  • B1. Zinc compounds
  • B2. Semiconducting II-VI materials

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry

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