TY - JOUR
T1 - Localization of polarons
T2 - A calculation in the adiabatic approximation
AU - Schelling, P.
AU - Halley, J.
PY - 2000
Y1 - 2000
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.62.3241
DO - 10.1103/PhysRevB.62.3241
M3 - Article
AN - SCOPUS:0000266640
SN - 1098-0121
VL - 62
SP - 3241
EP - 3245
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 5
ER -