First principles investigation of charge transition levels in monoclinic, orthorhombic, tetragonal, and cubic crystallographic phases of HfO 2
| Autor: | Geoffrey Pourtois, Ben Kaczer, Nur K. Alam, Barry O'Sullivan, Sergiu Clima, J. Van Houdt, M.M. Heyns |
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| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Materials science biology Relaxation (NMR) General Physics and Astronomy 02 engineering and technology 021001 nanoscience & nanotechnology Hafnia biology.organism_classification 01 natural sciences Crystallographic defect Metal Crystallography Tetragonal crystal system visual_art Vacancy defect 0103 physical sciences visual_art.visual_art_medium Orthorhombic crystal system 0210 nano-technology Monoclinic crystal system |
| Zdroj: | Journal of Applied Physics |
| ISSN: | 0021-8979 |
| DOI: | 10.1063/5.0033957 |
| Popis: | A first-principles study of native point defects in monoclinic, cubic, two different tetragonal, and five different orthorhombic phases of hafnia (HfO2) is presented. They include vacancy of tri-coordinated and tetra-coordinated oxygen, metal vacancy, interstitial metal, and interstitial oxygen. Defect formation energy, trap depth, and relaxation energy upon optical excitation of defects are listed. The trap depth of oxygen vacancies shows little variation among different phases compared to other defects. Results of the trap depth are compared against measurements and found to have reasonable agreement. ispartof: Journal Of Applied Physics vol:129 issue:8 status: Published online |
| Databáze: | OpenAIRE |
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