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

doi:10.1016/S0022-0248(01)01104-6

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

研究成果: Article › 査読

2 被引用数 (Scopus)

抄録

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.

本文言語	English
ページ（範囲）	114-118
ページ数	5
ジャーナル	Journal of Crystal Growth
巻	229
号	1
DOI	https://doi.org/10.1016/S0022-0248(01)01104-6
出版ステータス	Published - 2001 7月 2
外部発表	はい

ASJC Scopus subject areas

凝縮系物理学
無機化学
材料化学

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10.1016/S0022-0248(01)01104-6

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

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.",

keywords = "A1. Computer simulation, A1. Surface structure, A1. Surfaces, B1. Oxides, B1. Zinc compounds, B2. Semiconducting II-VI materials",

author = "Hideyuki Maki and Noboru Ichinose and Naoki Ohashi and Hajime Haneda and Junzo Tanaka",

note = "Funding Information: The authors are grateful for helpful suggestions by Dr. R. Souda of NIRIM, Japan. This work was supported by Special Coordination Fund from Science and Technology Agency, Japan. ",

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doi = "10.1016/S0022-0248(01)01104-6",

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T1 - Lattice relaxation of a ZnO(000 1) surface accompanied by a decrease in antibonding feature

AU - Maki, Hideyuki

AU - Ichinose, Noboru

AU - Ohashi, Naoki

AU - Haneda, Hajime

AU - Tanaka, Junzo

N1 - Funding Information: The authors are grateful for helpful suggestions by Dr. R. Souda of NIRIM, Japan. This work was supported by Special Coordination Fund from Science and Technology Agency, Japan.

PY - 2001/7/2

Y1 - 2001/7/2

N2 - 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.

AB - 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.

KW - A1. Computer simulation

KW - A1. Surface structure

KW - A1. Surfaces

KW - B1. Oxides

KW - B1. Zinc compounds

KW - B2. Semiconducting II-VI materials

UR - https://www.scopus.com/pages/publications/0035398653

UR - https://www.scopus.com/pages/publications/0035398653#tab=citedBy

U2 - 10.1016/S0022-0248(01)01104-6

DO - 10.1016/S0022-0248(01)01104-6

M3 - Article

AN - SCOPUS:0035398653

SN - 0022-0248

VL - 229

SP - 114

EP - 118

JO - Journal of Crystal Growth

JF - Journal of Crystal Growth

IS - 1

ER -

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

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