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Volumn 67, Issue 3, 2003, Pages

Density-functional study of the structure and stability of ZnO surfaces

Author keywords

[No Author keywords available]

Indexed keywords

ZINC OXIDE;

EID: 0037438010     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.035403     Document Type: Article
Times cited : (611)

References (68)
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    • Several publications (Refs., and,) quote an earlier LEED analysis of Duke, Ref., where a smaller relaxation of the top-layer Zn of -0.3 Å and a larger displacement of O of -0.1 Å was found, leading to a smaller tilt of the Zn-O dimers. As is stated in Ref., Ref., is an analysis of the same experimental data, but the wrong structural bulk model of Ref., was used. Additionally, several conceptual improvements were made in the reanalysis Ref., Under these circumstances, the earlier publication should be disregarded in favor of the results of Ref
    • Several publications (Refs. 13, 17, and 18) quote an earlier LEED analysis of Duke et al., Ref. 4, where a smaller relaxation of the top-layer Zn of -0.3 Å and a larger displacement of O of -0.1 Å was found, leading to a smaller tilt of the Zn-O dimers. As is stated in Ref. 5, Ref. 4 is an analysis of the same experimental data, but the wrong structural bulk model of Ref. 29 was used. Additionally, several conceptual improvements were made in the reanalysis Ref. 5. Under these circumstances, the earlier publication should be disregarded in favor of the results of Ref. 5.
  • 11
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    • The LEED experiments are sometimes interpreted in literature as concluding that the surface dimer distance is, compared to the bulk situation (Refs., and,) In these cases, the authors either refer to the older LEED analysis of Ref., or they neglect the lateral displacement (formula presented) or misinterpret (formula presented) as a shift in the wrong direction. Indeed, the sign convention for the lateral displacements is not very clear in Ref., but from the absolute atomic positions given in the summary of Ref., it becomes clear that Zn relaxes, the O ions, thereby, the Zn-O distance
    • The LEED experiments are sometimes interpreted in literature as concluding that the surface dimer distance is expanded compared to the bulk situation (Refs. 13 and 192021) In these cases, the authors either refer to the older LEED analysis of Ref. 4, or they neglect the lateral displacement (formula presented) or misinterpret (formula presented) as a shift in the wrong direction. Indeed, the sign convention for the lateral displacements is not very clear in Ref. 5, but from the absolute atomic positions given in the summary of Ref. 5, it becomes clear that Zn relaxes toward the O ions, thereby shortening the Zn-O distance.
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    • edited by K.-H. Hellwege and O. Madelung, Landolt-Börnstein, New Series, Group III, 17, Pt. a and 22, Pt. a (Springer, New York, 1982)
    • Numerical Data and Functional Relationships in Science and Technology, edited by K.-H. Hellwege and O. Madelung, Landolt-Börnstein, New Series, Group III, Vol. 17, Pt. a and Vol. 22, Pt. a (Springer, New York, 1982).
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    • (1998) Dissertation
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    • The data given in Ref., is not consistent. In Table III we cite the bond-length values of Table 3, Ref., Using the atomic displacements listed in Table 1, Ref., will lead to different results for the back bond lengths
    • The data given in Ref. 20 is not consistent. In Table III we cite the bond-length values of Table 3, Ref. 20. Using the atomic displacements listed in Table 1, Ref. 20 will lead to different results for the back bond lengths.
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    • M. Lannoo and P. Friedel, (Springer-Verlag, Berlin, 1991)
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    • O. Dulub, U. Diebold, and G. Kresse, Phys. Rev. Lett. (to be published); U. Diebold (private communication)
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