Elastic and electronic properties of fluorite RuO<sub>2</sub> from first principle
作者: Z.J. YangA.M. GuoY.D. GuoJ. LiZ. WangQ. LiuR.F. LinghuX.D. Yang
刊名: Condensed Matter Physics, 2012, Vol.15 (1)
来源数据库: Directory of Open Access Journals
关键词: First principleElectronic structureElasticityThermodynamicity
原始语种摘要: The elastic, thermodynamic, and electronic properties of fluorite RuO2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and shear modulus are consistent with other theoretical values. The phase transition from modified fluorite-type to fluorite is 88 GPa (by localized density approximation, LDA) or 115.5 GPa (by generalized gradient approximation, GGA). The Young's modulus and Lamé's coefficients are also studied under high pressure. The structure turned out to be stable for the pressure up to 120 GPa by calculating elastic constants. In addition, the thermodynamic properties, including the Debye temperature, heat capacity, thermal expansion coefficient, Grüneisen...
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关键词翻译
关键词翻译
  • fluorite 萤石
  • sub 分段
  • properties 道具
  • principle 原理
  • modulus 系数
  • parameter 参数
  • electronic 电子的
  • structure 构造
  • constants 恒有种
  • generalized 广义