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High-pressure structural and lattice dynamical study of HgWO_4

机译:HgWO_4的高压结构和晶格动力学研究

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摘要

We have synthesized monoclinic mercury tungstate (HgWO_4) and characterized its structural and vibrational properties at room conditions. Additionally, we report the structural and lattice dynamical behavior of HgWO_4 under high pressure studied by means of x-ray diffraction and Raman-scattering measurements up to 16 GPa and 25 GPa, respectively. The pressure dependence of the structural parameters and Raman-active first-order phonons of monoclinic C2/c HgWO_4 are discussed in the light of our theoretical first-principles total-energy and lattice dynamics calculations. Our measurements show that the monoclinic phase of HgWO_4 is stable up to the maximum pressure reached in these experiments. Theoretically predicted possible high-pressure phases and the theoretical pressure dependence of infrared-active modes are also reported.
机译:我们合成了单斜晶钨酸汞(HgWO_4),并表征了其在室温下的结构和振动特性。此外,我们报告了分别通过高达16 GPa和25 GPa的X射线衍射和拉曼散射测量研究的HgWO_4在高压下的结构和晶格动力学行为。根据我们的理论第一原理总能量和晶格动力学计算,讨论了单斜C2 / c HgWO_4的结构参数和拉曼活性一阶声子的压力依赖性。我们的测量结果表明,HgWO_4的单斜晶相在这些实验中达到的最大压力下都是稳定的。从理论上预测了可能的高压相,并且报道了红外活动模式的理论压力依赖性。

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  • 来源
    《Physical review》 |2010年第3期|P.035212.1-035212.12|共12页
  • 作者单位

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

    rnDepartamento de Fisica Fundamental II, MALTA Consolider Team, Universidad de La Laguna, 38205 La Laguna, Tenerife, Spain;

    rnInstituto de Diseno para la Fabricacidn y Production Automatizada, MALTA Consolider Team, Universitat Politecnica de Valencia, 46022 Valencia, Spain Indian Institute of Technology of Kharagpur (India);

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

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

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

    rnInstituto de Ciencia de Materiales de la Universitat de Valencia, Fundacion General de la Universitat de Valencia, MALTA Consolider Team, 46100 Burjassot, Valencia, Spain;

    rnInstituto de Ciencia de Materiales de la Universitat de Valencia, Fundacion General de la Universitat de Valencia, MALTA Consolider Team, 46100 Burjassot, Valencia, Spain;

    rnDepartamento de Fisica Fundamental II, MALTA Consolider Team, Universidad de La Laguna, 38205 La Laguna, Tenerife, Spain;

    rnDepartamento de Fisica Fundamental II, MALTA Consolider Team, Universidad de La Laguna, 38205 La Laguna, Tenerife, Spain;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    infrared and raman spectra; phonons in crystal lattices;

    机译:红外和拉曼光谱;晶格中的声子;

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