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首页> 外文期刊>Physical review >High-pressure structural study of fluoro-perovskite CsCdF_3 up to 60 GPa: A combined experimental and theoretical study
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High-pressure structural study of fluoro-perovskite CsCdF_3 up to 60 GPa: A combined experimental and theoretical study

机译:氟钙钛矿CsCdF_3高达60 GPa的高压结构研究:组合的实验和理论研究

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摘要

The structural behavior of CsCdF_3 under pressure is investigated by means of theory and experiment. High-pressure powder x-ray diffraction experiments were performed up to a maximum pressure of 60 GPa using synchrotron radiation. The cubic Pm3m crystal symmetry persists throughout this pressure range. Electronic structure calculations were carried out using the full-potential linear muffin-tin orbital method within the local-density approximation and the generalized gradient approximation for exchange and correlation effects. The calculated ground-state properties-the equilibrium lattice constant, bulk modulus and elastic constants-are in good agreement with experimental results. The calculations reveal that CsCdF_3 is an indirect-gap insulator under ambient conditions, with the gap increasing under pressure.
机译:通过理论和实验研究了CsCdF_3在压力下的结构行为。使用同步加速器辐射进行高压粉末X射线衍射实验,最高压力达到60 GPa。在这个压力范围内,立方Pm3m晶体对称性一直存在。使用全能线性松饼-锡轨道方法,在局部密度近似和广义梯度近似内进行电子结构计算,以实现交换和相关效应。计算出的基态性质-平衡晶格常数,体积模量和弹性常数-与实验结果吻合良好。计算表明,CsCdF_3在环境条件下是一种间接间隙绝缘子,间隙在压力下会增大。

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  • 来源
    《Physical review》 |2010年第7期|p.075105.1-075105.6|共6页
  • 作者单位

    Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Brinellvaegen 23, 100 44 Stockholm, Sweden Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad 500 046, Andhra Pradesh, India;

    Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Brinellvaegen 23, 100 44 Stockholm, Sweden;

    High Pressure Science and Engineering Center and Department of Physics, University of Nevada, Las Vegas, Nevada 89154, USA;

    High Pressure Science and Engineering Center and Department of Physics, University of Nevada, Las Vegas, Nevada 89154, USA;

    High Pressure Science and Engineering Center and Department of Physics, University of Nevada, Las Vegas, Nevada 89154, USA Department of Chemistry, University of Nevada, Las Vegas, Nevada 89154, USA;

    Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark;

    Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark;

    Department of Physics and Materials Science, Uppsala University, P.O. Box 590, SE-751 21 Uppsala, Sweden;

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  • 正文语种 eng
  • 中图分类
  • 关键词

    total energy and cohesive energy calculations;

    机译:总能量和内聚能计算;

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