The relaxation of the ZnO single crystals (0001̄) surface

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

Research output: Contribution to journalConference articlepeer-review


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
Publication statusPublished - 2001
Externally publishedYes
Event6th International Workshop on Beam Injection assesment of Microstructures in Semiconductors (BIAMS 2000) - Fukuoka, Japan
Duration: 2000 Nov 122000 Nov 16


  • 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

  • Atomic and Molecular Physics, and Optics
  • General Materials Science
  • Condensed Matter Physics


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