First-principles investigations of the physical properties of RCd (R=Ce, La, Pr, Nd)

Long J.

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First-principles investigations of the physical properties of RCd (R=Ce, La, Pr, Nd)

机译：RCd物理性质的第一性原理研究（R=Ce、La、Pr、Nd）

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The crystal structural, electronic, elastic and the thermodynamic properties of RCd are investigated by using the first-principles plane-wave pseudopotential density function theory within the generalized gradient approximation (GGA). The calculated equilibrium lattice parameters for RCd are in good agreement with the available experimental data. Furthermore, the optical properties, namely the dielectric function, refractive index and electron energy loss are reported for radiation up to 30 eV. Finally, the elastic properties, the bulk modulus and the Debye temperature of RCd are given for reference.

机译：采用广义梯度近似（GGA）中的第一性原理平面波赝势密度函数理论研究了RCd的晶体结构、电子、弹性和热力学性质.计算出的RCd平衡晶格参数与现有实验数据吻合较好。此外，还报告了高达 30 eV 辐射的光学特性，即介电函数、折射率和电子能量损失。最后，给出了RCd的弹性性质、体积模量和德拜温度作为参考。

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来源
《Physica, B. Condensed Matter》 |2012年第24期|4831-4836|共6页
作者
Long J.;
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作者单位

College of Materials and Chemistry and Chemical Engineering, Chengdu University of Technology, Chengdu 610059, China;

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正文语种英语
中图分类物理学;
关键词
Elastic properties; First-principles; Optical and electronic structure; Thermodynamic properties;

机译：弹性属性;第一性原理;光学和电子结构;热力学性质;

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First-principles investigations of the physical properties of RCd (R=Ce, La, Pr, Nd)

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