Localization of polarons: A calculation in the adiabatic approximation

P. Schelling, J. Halley

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

We have calculated the properties of an extra charge carrier in a polar medium in using a realistic self-consistent tight-binding molecular-dynamics method at finite temperature. This approach permits a quantitative, realistic study of polaron structure at finite temperatures. Using rutile titanium dioxide, as an example, we report numerical data on the participation ratio as a function of temperature. The results are consistent for a transition from a delocalized to a localized polaron at a temperature below about 100 K. We interpret the observed localization as arising from an Anderson-like mechanism in which the disorder associated with the thermal motion of the atoms localizes the electron. We briefly discuss implications for transport.

Original languageEnglish (US)
Pages (from-to)3241-3245
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume62
Issue number5
DOIs
StatePublished - Jan 1 2000

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