First-Principles Modeling of Polaron Formation in TiO
| Autor: | A R, Elmaslmane, M B, Watkins, K P, McKenna |
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| Rok vydání: | 2018 |
| Zdroj: | Journal of chemical theory and computation. 14(7) |
| ISSN: | 1549-9626 |
| Popis: | We present a computationally efficient and predictive methodology for modeling the formation and properties of electron and hole polarons in solids. Through a nonempirical and self-consistent optimization of the fraction of Hartree-Fock exchange (α) in a hybrid functional, we ensure the generalized Koopmans' condition is satisfied and self-interaction error is minimized. The approach is applied to model polaron formation in known stable and metastable phases of TiO |
| Databáze: | OpenAIRE |
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