TY - JOUR
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 - http://www.scopus.com/inward/record.url?scp=0035398653&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0035398653&partnerID=8YFLogxK
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 -