The relaxation of the ZnO single crystals (0001̄) surface

Hideyuki Maki, N. Ichinose, N. Ohashi, H. Haneda, J. Tanaka

Research output: Contribution to journalArticle

Abstract

A ZnO single crystal has the (0001̄) polar surface terminated by O ions, whose lattice relaxation was investigated by coaxial impact-collision ion scattering spectroscopy (CAICISS) and DV-Xα calculations. From the CAICISS measurement, because these simulated peak positions were in good agreement with the observed position, the ionic arrangement of the surface is not changed from the normal position (Δd=0), and the surface relaxation does not occur in the (0001̄) surface. The structural relaxation at Zn-terminated (0001) and O-terminated (0001̄) surfaces was analyzed using the DV-Xα calculation. The bond overlap population of O-terminated (0001̄) surface took maximal value between Δd=0.02 and 0.04nm. However, the variation of the BOP from Δd=0 to 0.02nm was much smaller than that of Zn-terminated result from Δd=0 to 0.04nm. Therefore, it seems that the structural change of the O-terminated (0001̄) surface is very slight compared with that of Zn-terminated surface.

Original languageEnglish
Pages (from-to)381-386
Number of pages6
JournalSolid State Phenomena
Volume78-79
Publication statusPublished - 2001
Externally publishedYes

Fingerprint

Single crystal surfaces
crystal surfaces
single crystals
Ions
ion scattering
Surface relaxation
Spectroscopy
Scattering
Structural relaxation
collisions
spectroscopy
Single crystals

Keywords

  • Chemical bonding
  • Coaxial impact-collision ion scattering spectroscopy (CAICISS)
  • Molecular orbital calculations
  • Single crystal surfaces
  • Surface relaxation
  • Surface structure
  • Zinc oxide

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)
  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Maki, H., Ichinose, N., Ohashi, N., Haneda, H., & Tanaka, J. (2001). The relaxation of the ZnO single crystals (0001̄) surface. Solid State Phenomena, 78-79, 381-386.

The relaxation of the ZnO single crystals (0001̄) surface. / Maki, Hideyuki; Ichinose, N.; Ohashi, N.; Haneda, H.; Tanaka, J.

In: Solid State Phenomena, Vol. 78-79, 2001, p. 381-386.

Research output: Contribution to journalArticle

Maki, H, Ichinose, N, Ohashi, N, Haneda, H & Tanaka, J 2001, 'The relaxation of the ZnO single crystals (0001̄) surface', Solid State Phenomena, vol. 78-79, pp. 381-386.
Maki H, Ichinose N, Ohashi N, Haneda H, Tanaka J. The relaxation of the ZnO single crystals (0001̄) surface. Solid State Phenomena. 2001;78-79:381-386.
Maki, Hideyuki ; Ichinose, N. ; Ohashi, N. ; Haneda, H. ; Tanaka, J. / The relaxation of the ZnO single crystals (0001̄) surface. In: Solid State Phenomena. 2001 ; Vol. 78-79. pp. 381-386.
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