Title :
Elongated lattice relaxation on a ZnO(0001) surface
Author :
Maki, Hideyuki ; Ichinose, Noboru ; Ohashi, Naoki ; Haneda, Hajime ; Tanaka, Junzo
Author_Institution :
Sch. of Sci. & Eng., Waseda Univ., Tokyo, Japan
Abstract :
A ZnO single crystal has the (0001) polar surface terminated by Zn ions. The lattice relaxation of the surface was investigated on the basis of DV-Xα calculations. The covalent bond strength took a maximal value for the lattice elongation of 0.04 nm, being ascribed to the decrease in antibonding. The covalent bonding plays an important role in the lattice relaxation of the (0001) ZnO surface
Keywords :
II-VI semiconductors; Xalpha calculations; bonds (chemical); elongation; relaxation; surface structure; zinc compounds; (0001) polar surface; DV-Xα calculations; Zn surface termination; ZnO; ZnO(0001) surface; antibonding; covalent bond strength; elongated lattice relaxation; single crystal; Bonding; Chemicals; Crystals; Ferroelectric materials; Lattices; Light emitting diodes; Orbital calculations; Semiconductor thin films; Surface acoustic wave devices; Zinc oxide;
Conference_Titel :
Applications of Ferroelectrics, 2000. ISAF 2000. Proceedings of the 2000 12th IEEE International Symposium on
Conference_Location :
Honolulu, HI
Print_ISBN :
0-7803-5940-2
DOI :
10.1109/ISAF.2000.941586
