Comment on 'Oxygen Vacancy Ordering and Electron Localization in CeO2: Hybrid Functional Study'
| Autor: | Gustavo E. Murgida, Ana María Llois, M. Verónica Ganduglia-Pirovano, V. Ferrari |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
CERIA
Materials science Condensed matter physics SURFACE Ciencias Físicas STATISTICAL MODELING 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Electron localization function Oxygen vacancy Surfaces Coatings and Films Electronic Optical and Magnetic Materials Hybrid functional Astronomía General Energy Chemical physics 0103 physical sciences Physical and Theoretical Chemistry 010306 general physics 0210 nano-technology REDUCIBLE OXIDES CIENCIAS NATURALES Y EXACTAS |
| DOI: | 10.1021/acs.jpcc.7b01800 |
| Popis: | Han et al. have recently published an article on the ordering of oxygen vacancies and electron localization in bulk CeO 2 using density functional theory (DFT) with the Heyd−Scuseria−Ernzerhof (HSE06) functional. On the basis of their results, they concluded that oxygen vacancies tendto linearly order in the [111] CeO 2 direction with a weakened excess charge localization compared with the case of a single vacancy. Moreover, distinct vacancy-induced lattice relaxations were found to be crucial for the interpretation of their results.This Comment is written to prevent misconceptions regarding the localization of the excess charge and the associated lattice relaxations discussed in the work of Han et al. that misses any citation to previous recent work on related subjects using the DFT+U approach with the Perdew−Becke−Ernzerhof (PBE) functional. Fil: Ganduglia Pirovano, Maria Veronica. Consejo Superior de Investigaciones Científicas; España Fil: Murgida, Gustavo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina Fil: Ferrari, Valeria Paola. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|