Rees B Rankin et al 2008 J. Phys.: Condens. Matter 20 095001 doi:10.1088/0953-8984/20/9/095001
Density functional theory calculations of the surface structure of the inverse spinel zinc orthotitanate
Rees B Rankin1, David S Sholl2,3 and J Karl Johnson1,3
Show affiliationsWe present an examination of many different surface terminations of Zn2TiO4(ZTO) obtained by density functional theory calculations. We have examined a total of 41 surface terminations generated from the {001}, {011}, and {111} families of surfaces. Termination of the anisotropic bulk structure of ZTO can produce asymmetric corrugated surfaces that possibly include surface termination artifacts. We have addressed this issue with surface 'smoothing' via atomic transposition of individual atoms across the slab. This procedure reduces the energy penalty associated with large geometric corrugations in the surface layer, particularly in the case of ZTO(111) surfaces. The interface with the lowest energy was found to be a termination of the ZTO(010) surface having a surface formation energy of 1.09 J m−2. A moderately higher energy surface termination was found for the ZTO(110) surface. This ZTO(110) surface has a surface formation energy approximately 0.1 J m−2 higher than that of the lowest energy ZTO(010) surface.
- PACS
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68.35.B- Structure of clean surfaces (and surface reconstruction)
68.35.Md Surface thermodynamics, surface energies
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 9 (5 March 2008)
Received 11 September 2007, in final form 23 December 2007
Published 4 February 2008
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Density functional theory calculations of the surface structure of the inverse spinel zinc orthotitanate
Rees B Rankin et al 2008 J. Phys.: Condens. Matter 20 095001
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