2017
DOI: 10.1103/physrevb.95.054104
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Polaronic interactions between oxygen vacancies in rutile TiO2

Abstract: Oxygen vacancy-vacancy interactions in rutile TiO 2 are studied in conjunction with polaron formation trends using density functional theory calculations. It is found that polarons strongly enhance the formation of oxygen vacancies in this material, and also mediate the interactions between existing vacancies. At distances below one nanometer, two isolated and charge-neutral vacancies exhibit attractive interactions with an equilibrium distance of about 4 Ångstroms. The attractive forces between vacancies part… Show more

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Cited by 23 publications
(38 citation statements)
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“…This approach can provide a more detailed understanding of the complex physics underlying formation of CFs in www.advelectronicmat.de different materials [204][205][206][207] and thus help to design devices for specific applications. [208] It can help to identify which material is best-suited for a given target application and provide a useful reference to calibrate appropriate semi-empirical and compact models.…”
Section: Microscopic Modelsmentioning
confidence: 99%
“…This approach can provide a more detailed understanding of the complex physics underlying formation of CFs in www.advelectronicmat.de different materials [204][205][206][207] and thus help to design devices for specific applications. [208] It can help to identify which material is best-suited for a given target application and provide a useful reference to calibrate appropriate semi-empirical and compact models.…”
Section: Microscopic Modelsmentioning
confidence: 99%
“…We observe an oscillation which can be attributed to a beating between two different classes of spin-waves due to imperfect optical pumping into the |g, m F = 2 state [41,42]. The overall decay in retrieval efficiency has a time constant of 57 ± 1 µs, limited by atomic motion [21,39] and spurious magnetic field gradients [43]. We then switch on the gradient during the interrogation period.…”
mentioning
confidence: 97%
“…if ∆ω j (t ≤ T rev ) = −∆ω j (t ≥ T rev ). The retrieval efficiency at a time t is proportional to the overlap of the state at that time with the initial state: η ret (t) ∝ | ψ(0)|ψ(t) | 2 [39]. Therefore, we use η ret to monitor the spin-waves dephasing and rephasing in the following.…”
mentioning
confidence: 99%
“…On the theoretical side, several first-principle calculations of oxygen vacancies in rutile TiO 2 find energetically favored electronic bound states localized on neighboring Ti atoms. 24,25,27,[53][54][55] There is no consensus on the binding energy, although most experimental and theoretical estimates fall between 50 meV and 200 meV. The situation is similar for Ti interstitials, another important intrinsic defect, 56,57 and for extrinsic dopants such as Nb and F substitutions.…”
Section: High-temperature Thermoelectric Performancesmentioning
confidence: 99%