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Stability of Polar Oxide Surfaces

Wander, A., Schedin, F., Steadman, P., Norris, A., McGrath, R., Turner, Tracy, Thornton, G. and Harrison, N.M. (2001) Stability of Polar Oxide Surfaces. Physical Review Letters, 86 (17). pp. 3811-3814. ISSN 0031-9007

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The structures of the polar surfaces of ZnO are studied using ab initio calculations and surface x-ray diffraction. The experimental and theoretical relaxations are in good agreement. The polar surfaces are shown to be very stable; the cleavage energy for the (0001)-Zn and (0001 ¯ )-O surfaces is 4.0J/m 2 comparable to 2.32J/m 2 for the most stable nonpolar (1010) surface. The surfaces are stabilized by an electronic mechanism involving the transfer of 0.17 electrons between them. This leads to 2D metallic surface states, which has implications for the use of the material in gas sensing and catalytic applications.

Item Type: Article
Subjects: Q Science > QC Physics
Schools: Research and Enterprise Directorate
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Depositing User: Rosemary Wood
Date Deposited: 27 Mar 2014 16:10
Last Modified: 28 Aug 2021 11:35


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