Journal
PHYSICAL REVIEW B
Volume 85, Issue 9, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.094305
Keywords
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Funding
- DOE BES [DE-FG02-03ER46055]
- NSF [DMR-0520547]
- U.S. Department of Energy (DOE) [DE-FG02-03ER46055] Funding Source: U.S. Department of Energy (DOE)
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Raman spectra of rutile titanium dioxide (TiO2) were measured at temperatures from 100 to 1150 K. Each Raman mode showed unique changes with temperature. Beyond the volume-dependent quasiharmonicity, the explicit anharmonicity was large. A new method was developed to fit the thermal broadenings and shifts of Raman peaks with a full calculation of the kinematics of three-phonon and four-phonon processes, allowing the cubic and quartic components of the anharmonicity to be identified for each Raman mode. A dominant role of phonon-phonon kinematics on phonon shifts and broadenings is reported. Force-field molecular dynamics calculations with the Fourier-transformed velocity autocorrelation method were also used to perform a quantitative study of anharmonic effects, successfully accounting for the anomalous phonon anharmonicity of the B-1g mode.
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