Standard

Polaron-induced phonon localization and stiffening in rutile TiO2. / Kolesov, Grigory; Kolesov, Boris A.; Kaxiras, Efthimios.

в: Physical Review B, Том 96, № 19, 195165, 29.11.2017.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Kolesov, G, Kolesov, BA & Kaxiras, E 2017, 'Polaron-induced phonon localization and stiffening in rutile TiO2', Physical Review B, Том. 96, № 19, 195165. https://doi.org/10.1103/PhysRevB.96.195165

APA

Kolesov, G., Kolesov, B. A., & Kaxiras, E. (2017). Polaron-induced phonon localization and stiffening in rutile TiO2. Physical Review B, 96(19), [195165]. https://doi.org/10.1103/PhysRevB.96.195165

Vancouver

Kolesov G, Kolesov BA, Kaxiras E. Polaron-induced phonon localization and stiffening in rutile TiO2. Physical Review B. 2017 нояб. 29;96(19):195165. doi: 10.1103/PhysRevB.96.195165

Author

Kolesov, Grigory ; Kolesov, Boris A. ; Kaxiras, Efthimios. / Polaron-induced phonon localization and stiffening in rutile TiO2. в: Physical Review B. 2017 ; Том 96, № 19.

BibTeX

@article{f6727114bab64992b207d880dff638b3,
title = "Polaron-induced phonon localization and stiffening in rutile TiO2",
abstract = "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.",
keywords = "LATTICE-VIBRATIONS, EXCESS ELECTRONS, DYNAMICS, DENSITY, SPECTRA, MOTION, STATES, DFT",
author = "Grigory Kolesov and Kolesov, {Boris A.} and Efthimios Kaxiras",
note = "Publisher Copyright: {\textcopyright} 2017 American Physical Society.",
year = "2017",
month = nov,
day = "29",
doi = "10.1103/PhysRevB.96.195165",
language = "English",
volume = "96",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "19",

}

RIS

TY - JOUR

T1 - Polaron-induced phonon localization and stiffening in rutile TiO2

AU - Kolesov, Grigory

AU - Kolesov, Boris A.

AU - Kaxiras, Efthimios

N1 - Publisher Copyright: © 2017 American Physical Society.

PY - 2017/11/29

Y1 - 2017/11/29

N2 - 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.

AB - 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.

KW - LATTICE-VIBRATIONS

KW - EXCESS ELECTRONS

KW - DYNAMICS

KW - DENSITY

KW - SPECTRA

KW - MOTION

KW - STATES

KW - DFT

UR - http://www.scopus.com/inward/record.url?scp=85038828144&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.96.195165

DO - 10.1103/PhysRevB.96.195165

M3 - Article

AN - SCOPUS:85038828144

VL - 96

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 19

M1 - 195165

ER -

ID: 9047910