DOI: 10.1063/1.1646460. Reduced SnO2 surfaces by first-principles calculations

Reduced SnO2 surfaces by first-principles calculations

10.1063/1.1646460

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

SnO 2 (110) and (101) surfaces with eleven different kinds of terminations for each are systematically investigated by a first-principles projector augmented wave method. Surface energies are discussed as a function of temperature and oxygen partial pressure. Atomic relaxations of the surfaces are then compared. In agreement with previous calculations, the stoichiometric (110) surface is the most stable surface at high oxygen chemical potentials (i.e., low temperature or high pressure). At lower oxygen chemical potentials, however, one of the reduced (101) surface terminations becomes energetically preferred. The other surface terminations are found to be less stable. This is consistent with recent thin-film experimental results.

Bibliography

Bergermayer, W., & Tanaka, I. (2004). Reduced SnO2 surfaces by first-principles calculations. Applied Physics Letters, 84(6), 909â911.

Authors 2

Wolfgang Bergermayer (first)
Isao Tanaka (additional)

References 16 Referenced 89

10.1016/S0039-6028(01)01372-3 / Surf. Sci. (2001)
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10.1016/S0039-6028(03)00357-1 / Surf. Sci. (2003)
10.1063/1.1386406 / Appl. Phys. Lett. (2001)
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{'key': '2024020402234458200_r14'}
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Dates

Type	When
Created	21 years, 6 months ago (Feb. 4, 2004, 1:08 a.m.)
Deposited	1 year, 6 months ago (Feb. 3, 2024, 9:23 p.m.)
Indexed	1 year ago (Aug. 8, 2024, 12:35 a.m.)
Issued	21 years, 6 months ago (Feb. 9, 2004)
Published	21 years, 6 months ago (Feb. 9, 2004)
Published Print	21 years, 6 months ago (Feb. 9, 2004)

Funders 0

None

BibTeX

@article{Bergermayer_2004, title={Reduced SnO2 surfaces by first-principles calculations}, volume={84}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.1646460}, DOI={10.1063/1.1646460}, number={6}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Bergermayer, Wolfgang and Tanaka, Isao}, year={2004}, month=feb, pages={909–911} }

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