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Structural and vibrational study of Bi_2Se_3 under high pressure

机译：高压下Bi_2Se_3的结构与振动研究

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摘要

The structural and vibrational properties of bismuth selenide (Bi_2Se_3) have been studied by means of x-ray diffraction and Raman scattering measurements up to 20 and 30 GPa, respectively. The measurements have been complemented with ab initio total-energy and lattice dynamics calculations. Our experimental results evidence a phase transition from the low-pressure rhombohedral (R-3m) phase (α-Bi_2Se_3) with sixfold coordination for Bi to a monoclinic C2/m structure (β-Bi_2Se_3) with sevenfold coordination for Bi above 10 GPa. The equation of state and the pressure dependence of the lattice parameters and volume of α and β phases of Bi_2Se_3 are reported. Furthermore, the presence of a pressure-induced electronic topological phase transition in α-Bi_2Se_3 is discussed. Raman measurements evidence that Bi_2Se_3 undergoes two additional phase transitions around 20 and 28 GPa, likely toward a monoclinic C2/c and a disordered body-centered cubic structure with 8-fold and 9- or 10-fold coordination, respectively. These two high-pressure structures are the same as those recently found at high pressures in Bi_2Te_3 and Sb_2Te_3. On pressure release, Bi_2Se_3 reverts to the original rhombohedral phase after considerable hysteresis. Symmetries, frequencies, and pressure coefficients of the Raman and infrared modes in the different phases are reported and discussed.
机译：硒化铋（Bi_2Se_3）的结构和振动性能已分别通过X射线衍射和拉曼散射测量分别高达20 GPa和30 GPa进行了研究。测量从头算起总能量和晶格动力学计算得到了补充。我们的实验结果表明，从Bi的六倍配位的低压菱形（R-3m）相（α-Bi_2Se_3）到10 GPa以上的Bi的七倍配位的单斜C2 / m结构（β-Bi_2Se_3）的相变。报道了Bi_2Se_3的状态方程和晶格参数与压力的关系以及α和β相的体积。此外，讨论了在α-Bi_2Se_3中存在压力诱导的电子拓扑相变。拉曼测量证明，Bi_2Se_3在20 GPa和28 GPa附近经历了两个附加的相变，可能朝向单斜C2 / c和无序的以人体为中心的立方结构，分别具有8倍和9或10倍的配位。这两个高压结构与最近在Bi_2Te_3和Sb_2Te_3的高压下发现的结构相同。释放压力后，Bi_2Se_3在相当大的滞后后恢复到原始的菱面体相。报告并讨论了拉曼和红外模式在不同相位的对称性，频率和压力系数。

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  • 来源
    《Physical review》 |2011年第18期|p.184110.1-184110.15|共15页
  • 作者

    Rosario Vilaplana; D. Santamaria-Perez; O. Gomis; F. J. Manj6n; J. Gonzalez; A. Segura; A. Munoz; P. Rodriguez-Hernandez; E. Perez-Gonzalez; V. Marfn-Borras; V. Munoz-Sanjose; C. Drasar; V. Kucek;

  • 作者单位

    Centro de Tecnologias Fisicas, MALTA Consolider Team, Universitat Politecnica de Valencia, 46022 Valencia, Spain;

    Departamento de Quimica Fisica I, Universidad Complutense de Madrid, MALTA Consolider Team, Avenida Complutense s,28040 Madrid, Spain;

    Centro de Tecnologias Fisicas, MALTA Consolider Team, Universitat Politecnica de Valencia, 46022 Valencia, Spain;

    Institute de Diseno para la Fabrication y Production Automatizada, MALTA Consolider Team, Universitat Politecnica de Valencia, 46022 Valencia, Spain;

    DCITIMAC-MALTA Consolider Team, Universidad de Cantabria, Santander, Spain,Centro de Estudios de Semiconductores, Universidad de los Andes, Merida 5201, Venezuela;

    Instituto de Ciencia de Materiales de la Universidad de Valencia-MALTA Consolider Team-Departamento de Fisica Aplicada,Universitat de Valencia, 46100 Burjassot, Valencia, Spain;

    MALTA Consolider Team-Departamento de Fisica Fundamental II, Instituto Univ. de Materiales y Nanotecnologia,Universidad de La Laguna, La Laguna, Tenerife, Spain;

    MALTA Consolider Team-Departamento de Fisica Fundamental II, Instituto Univ. de Materiales y Nanotecnologia,Universidad de La Laguna, La Laguna, Tenerife, Spain;

    MALTA Consolider Team-Departamento de Fisica Fundamental II, Instituto Univ. de Materiales y Nanotecnologia,Universidad de La Laguna, La Laguna, Tenerife, Spain;

    Departamento de Fisica Aplicada, Universitat de Valencia, 46100 Burjassot, Valencia, Spain;

    Departamento de Fisica Aplicada, Universitat de Valencia, 46100 Burjassot, Valencia, Spain;

    Faculty of Chemical Technology, Department of Physics, University of Pardubice, Studentska 95, 53210-Pardubice, Czech Republic;

    Faculty of Chemical Technology, Department of Physics, University of Pardubice, Studentska 95, 53210-Pardubice, Czech Republic;

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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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