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- W52397815 abstract "Vacancy dynamics in oxides are vital for understanding redox reactions and resulting memristive effects or catalytic activity. We present a method to track and drive vacancies which we apply to metadynamics simulation of oxygen vacancies (V$_{mathrm{O}}$) in rutile, demonstrating its effectiveness. Using the density functional based tight binding method, it is possible to explore the free energy hyperplane of oxygen vacancies in TiO$_{2}$. We show that the migration of V$_{mathrm{O}}$ in TiO$_{2}$ is governed by the jump with the higherst number of realizations. Free energy profiles are consistent with minimum energy paths." @default.
- W52397815 created "2016-06-24" @default.
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- W52397815 date "2013-07-15" @default.
- W52397815 modified "2023-09-27" @default.
- W52397815 title "A permutation invariant collective variable to track and drive vacancy dynamics in solids" @default.
- W52397815 hasPublicationYear "2013" @default.
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