Use of site symmetry in supercell models of defective crystals: polarons in CeO2-Reference-Cited by-同舟云学术

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Use of site symmetry in supercell models of defective crystals: polarons in CeO2

Published:2017 Issue:12 Volume:19 Page:8340-8348
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Evarestov R. A.¹²³⁴,Gryaznov D.⁵⁶⁷⁸⁹^ORCID,Arrigoni M.¹⁰¹¹¹²¹³,Kotomin E. A.⁵⁶⁷⁸⁹^ORCID,Chesnokov A.⁵⁶⁷⁸⁹,Maier J.¹⁰¹¹¹²¹³

Affiliation:

1. Department of Chemistry

2. St. Petersburg State University

3. St. Petersburg

4. Russia

5. Department of Theoretical Physics and Computer Modelling

6. Institute of Solid State Physics

7. University of Latvia

8. Riga

9. Latvia

10. Department of Physical Chemistry of Solids

11. Max Planck Institute for Solid State Research

12. Stuttgart

13. Germany

Abstract

Polarons and oxygen site symmetry in hybrid DFT calculations.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP08582B

Reference45 articles.

1. Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

2. Appraisal of Ce1−yGdyO2−y/2 electrolytes for IT-SOFC operation at 500°C

3. Oxygen level: the dominant of resistive switching characteristics in cerium oxide thin films

4. Small-polaron mobility in nonstoichiometric cerium dioxide

5. Ab initioanalysis of the defect structure of ceria

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1. The electronic, vibrational and dielectric properties of diamond crystals with neutral vacancies: first principles study;Optical Materials;2024-04

2. Oxygen vacancy diffusion and dynamics in Gd-doped CeO2: A GGA+U study;Solid State Communications;2023-12

3. Identifying the ground state structures of point defects in solids;npj Computational Materials;2023-02-17

4. H₂O₂ adsorption and dissociation on various CeO₂ (111) surface models: a first-principles study;Journal of Physics: Condensed Matter;2022-02-23

5. Single oxygen vacancy in BaCoO3: Hybrid DFT calculations and local site symmetry approach;Solid State Ionics;2022-02

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