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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao https://doi.org/10.1...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
https://doi.org/10.1103/physre...
Article . 1991 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
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Electronic structure of cubic and tetragonal zirconia

Authors: , Jansen;

Electronic structure of cubic and tetragonal zirconia

Abstract

The electronic structure of tetragonal zirconia with {ital D}{sub 4{ital h}}{sup 15} symmetry is investigated using density-functional theory. The Kohn-Sham equations are solved by applying the full-potential linearized augmented-plane-wave method. The total energy as a function of the lattice parameters shows that at zero temperature tetragonal zirconia is more stable than cubic zirconia. The calculated elastic constants are consistent with experimental data. High-temperature results are simulated by introducing a semiempirical volume expansion. The calculated displacement in the positions of the oxygen atoms follows the experimental results, but the tetragonal distortion as a function of temperature shows larger differences with experiment. At expanded volumes the tetragonal structure is always more stable than the cubic structure, but the energy differences are of the same order of magnitude as the thermal energies.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
76
Top 10%
Top 10%
Top 10%
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