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Structure and spectroscopic properties of Oxygen divacancy in yttrium-stabilized zirconia

Ramo, DM; Shluger, AL; (2008) Structure and spectroscopic properties of Oxygen divacancy in yttrium-stabilized zirconia. In: Dovesi, R and Orlando, R and Roetti, C, (eds.) Ab initio Simulation of Crystalline Solids: History and Prospects. (pp. 12022 - 12022). Iop publishing ltd: London, UK. Green open access

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Abstract

We have studied the structure and spectroscopic properties of the oxygen divacancy defect in Yttrium-stabilized ZrO2 using periodic and embedded cluster methods and GGA and B3LYP density functionals. The results demonstrate that the defect spectroscopic properties depend on the particular arrangement of Y dopants near vacancies. The optical transition energies calculated for the negatively charged state of the divacancy at 2.8 eV and 3.3 eV are in agreement with experimental data. The second set of transitions between 1.9 eV and 2.7 eV corresponds to the electron transfer between vacancies. The calculated EPR g-tensor values are in agreement with other works. The results support the proposed attribution of the optical absorption peaking at 3.3 eV and related EPR spectra to Zr3+ ions in the YSZ matrix, however, they are not fully conclusive due to dependence on Y concentration.

Type: Proceedings paper
Title: Structure and spectroscopic properties of Oxygen divacancy in yttrium-stabilized zirconia
Event: Ab Initio Simulation of Crystalline Solids: History and Prospects. 8–9 September 2008, Aula magna del rettorato, Torino, Italy
Location: Torino, ITALY
Dates: 2008-09-08 - 2008-09-09
Open access status: An open access version is available from UCL Discovery
DOI: 10.1088/1742-6596/117/1/012022
Publisher version: http://dx.doi.org/10.1088/1742-6596/117/1/012022
Language: English
Additional information: Publication available under a Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported license described at http://creativecommons.org/licenses/by-nc-sa/3.0/ and http://creativecommons.org/licenses/by-nc-sa/3.0/legalcode. This provides the non-exclusive right to copy, distribute, or display the Work is granted after six months of publication.
Keywords: Perturbed-cluster treatment, ab-initio, hartree-fock, local defects, embedded-cluster, crystals, hole, surface, mgo, mgo(001)
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/136794
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