Polaron-induced phonon localization and stiffening in rutile TiO2

Grigory Kolesov, Boris A. Kolesov, Efthimios Kaxiras

Результат исследования: Научные публикации в периодических изданияхстатья

2 Цитирования (Scopus)

Аннотация

Small polaron formation in transition metal oxides, like the prototypical material rutile TiO2, remains a puzzle and a challenge to simple theoretical treatment. In our combined experimental and theoretical study, we examine this problem using Raman spectroscopy of photoexcited samples and real-time time-dependent density functional theory (RT-TDDFT), which employs Ehrenfest dynamics to couple the electronic and ionic subsystems. We observe experimentally the unexpected stiffening of the A1g phonon mode under UV illumination and provide a theoretical explanation for this effect. Our analysis also reveals a possible reason for the observed anomalous temperature dependence of the Hall mobility. Small polaron formation in rutile TiO2 is a strongly nonadiabatic process and is adequately described by Ehrenfest dynamics at time scales of polaron formation.

Язык оригиналаанглийский
Номер статьи195165
Число страниц7
ЖурналPhysical Review B
Том96
Номер выпуска19
DOI
СостояниеОпубликовано - 29 ноя 2017

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