TY - JOUR
T1 - The relaxation of the ZnO single crystals (0001̄) surface
AU - Maki, H.
AU - Ichinose, N.
AU - Ohashi, N.
AU - Haneda, H.
AU - Tanaka, J.
N1 - Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2001
Y1 - 2001
N2 - 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.
AB - 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.
KW - Chemical bonding
KW - Coaxial impact-collision ion scattering spectroscopy (CAICISS)
KW - Molecular orbital calculations
KW - Single crystal surfaces
KW - Surface relaxation
KW - Surface structure
KW - Zinc oxide
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U2 - 10.4028/www.scientific.net/ssp.78-79.381
DO - 10.4028/www.scientific.net/ssp.78-79.381
M3 - Conference article
AN - SCOPUS:0035023191
SN - 1662-9779
VL - 78-79
SP - 381
EP - 386
JO - Solid State Phenomena
JF - Solid State Phenomena
T2 - 6th International Workshop on Beam Injection assesment of Microstructures in Semiconductors (BIAMS 2000)
Y2 - 12 November 2000 through 16 November 2000
ER -