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 journalArticle

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
Publication statusPublished - 2001 Jul 2
Externally publishedYes

Fingerprint

Covalent bonds
covalent bonds
Crystal lattices
elongation
Elongation
Single crystals
Ions
orbitals
single crystals
ions

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

Cite this

Lattice relaxation of a ZnO(000 1) surface accompanied by a decrease in antibonding feature. / Maki, Hideyuki; Ichinose, Noboru; Ohashi, Naoki; Haneda, Hajime; Tanaka, Junzo.

In: Journal of Crystal Growth, Vol. 229, No. 1, 02.07.2001, p. 114-118.

Research output: Contribution to journalArticle

Maki, H, Ichinose, N, Ohashi, N, Haneda, H & Tanaka, J 2001, 'Lattice relaxation of a ZnO(000 1) surface accompanied by a decrease in antibonding feature', Journal of Crystal Growth, vol. 229, no. 1, pp. 114-118.
Maki, Hideyuki ; Ichinose, Noboru ; Ohashi, Naoki ; Haneda, Hajime ; Tanaka, Junzo. / Lattice relaxation of a ZnO(000 1) surface accompanied by a decrease in antibonding feature. In: Journal of Crystal Growth. 2001 ; Vol. 229, No. 1. pp. 114-118.
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