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首页> 外文期刊>Physical review >Phonon anharmonicity of rutile TiO_2 studied by Raman spectrometry and molecular dynamics simulations
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Phonon anharmonicity of rutile TiO_2 studied by Raman spectrometry and molecular dynamics simulations

机译：拉曼光谱和分子动力学模拟研究金红石型TiO_2的声子非调和

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摘要

Raman spectra of rutile titanium dioxide (TiO_2) 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_(18) mode.
机译：在100至1150 K的温度下测量了金红石型二氧化钛（TiO_2）的拉曼光谱。每种拉曼模式均显示出独特的温度变化。除了体积相关的准和声以外，显式不和声还很大。通过全面计算三声子和四声子过程的运动学，开发了一种新方法来适应拉曼峰的热展宽和位移，从而可以为每个拉曼模式识别非谐性的立方和四次分量。据报道，声子-声子运动学在声子位移和展宽方面起着主导作用。还使用傅里叶变换速度自相关方法对力场分子动力学进行了计算，以进行非谐效应的定量研究，成功地解释了B_（18）模式的异常声子非谐性。

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  • 来源
    《Physical review》 |2012年第9期|p.094305.1-094305.11|共11页
  • 作者

    Tian Lan; Xiaoli Tang; Brent Fultz;

  • 作者单位

    Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, USA;

    Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, USA;

    Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, USA;

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  • 正文语种 eng
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  • 关键词

    phonons in crystal lattices; infrared and raman spectra;

    机译：晶格中的声子;红外光谱和拉曼光谱;

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