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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2604.06733 |
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| _version_ | 1866913015206510592 |
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| author | Kim, Inseo Choi, Minseok |
| author_facet | Kim, Inseo Choi, Minseok |
| contents | We carry out bond-strength based analysis for the migration barrier ($E_{\rm B}$) of oxygen vacancies in rutile-type 3$d$ transition-metal dioxides by combining density-functional theory (DFT) and the bond-valence model. The covalent and ionic contributions to chemical bonding are explicitly decomposed and quantified by the sum of the integrated crystal orbital Hamilton population ($S_c$) and the Madelung energy ($S_i$), respectively. Both $S_c$ and $S_i$ exhibit strong correlations with the $E_{\rm B}$ from DFT ($E_{\rm B}^{\rm DFT}$), and their average $\bar{S}$ provides a reasonable estimate of $E_{\rm B}^{\rm DFT}$ across the oxide series. Inspired by the bond-valence model, two parameters are extracted by fitting to a large dataset of 3$d$ transition-metal dioxides. Our results show that using these parameters, $E_{\rm B}$ of oxygen vacancies can be efficiently estimated. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_06733 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Bond-Strength-Based Understanding of Oxygen Vacancy Migration Barriers in Rutile Oxides Kim, Inseo Choi, Minseok Materials Science We carry out bond-strength based analysis for the migration barrier ($E_{\rm B}$) of oxygen vacancies in rutile-type 3$d$ transition-metal dioxides by combining density-functional theory (DFT) and the bond-valence model. The covalent and ionic contributions to chemical bonding are explicitly decomposed and quantified by the sum of the integrated crystal orbital Hamilton population ($S_c$) and the Madelung energy ($S_i$), respectively. Both $S_c$ and $S_i$ exhibit strong correlations with the $E_{\rm B}$ from DFT ($E_{\rm B}^{\rm DFT}$), and their average $\bar{S}$ provides a reasonable estimate of $E_{\rm B}^{\rm DFT}$ across the oxide series. Inspired by the bond-valence model, two parameters are extracted by fitting to a large dataset of 3$d$ transition-metal dioxides. Our results show that using these parameters, $E_{\rm B}$ of oxygen vacancies can be efficiently estimated. |
| title | Bond-Strength-Based Understanding of Oxygen Vacancy Migration Barriers in Rutile Oxides |
| topic | Materials Science |
| url | https://arxiv.org/abs/2604.06733 |