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首页> 外文期刊>Optik: Zeitschrift fur Licht- und Elektronenoptik: = Journal for Light-and Electronoptic >Synthesis, crystal structure and physical properties of the thulium filled skutterudite TmFe4P12 under the effect of the pressure: LDA and LSDA calculation
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Synthesis, crystal structure and physical properties of the thulium filled skutterudite TmFe4P12 under the effect of the pressure: LDA and LSDA calculation

机译：压力作用下filled填充方钴矿TmFe4P12的合成，晶体结构和物理性质：LDA和LSDA计算

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摘要

Ab-initio study of structural, electronic, elastic and thermodynamic, properties of the filled skutterudite TmFe4P12 has been reported using the FP-LMTO method with the local density approximation (LDA) and the local spin-density approximation (LSDA). The computed equilibrium lattice constants are an excellent agreement with the experimental data. The electronic band structure and densities of states profiles show that the studied compound is conductors. The elastic constants, the bulk modulus B, anisotropy factor A, shear modulus G, young's modulus E, Poisson's ratio nu and the ratio B/G for TmFe4P12 compound with pressure in the ranges 0-50 GPa are obtained. The sound velocities and Debye temperature are also predicted from elastic constants. Finally, the variations of the primitive cell volume, expansion coefficient alpha, bulk modulus B, heat capacity (C-p and C-v), Debye temperature theta(D), Helmholtz free energy A, Gibbs free energy G, entropy S, and internal energy U with pressure and temperature in the ranges of 0-50 GPa and 0-3000 K are obtained successfully. (C) 2015 Elsevier GmbH. All rights reserved.
机译：据报道，使用FP-LMTO方法，局部密度近似（LDA）和局部自旋密度近似（LSDA），对填充方钴矿TmFe4P12的结构，电子，弹性和热力学性质进行了从头开始研究。计算出的平衡晶格常数与实验数据非常吻合。电子能带结构和态密度分布表明所研究的化合物是导体。获得了压力为0-50 GPa的TmFe4P12化合物的弹性常数，体积模量B，各向异性系数A，剪切模量G，杨氏模量E，泊松比nu和比B / G。声速和德拜温度也可以通过弹性常数来预测。最后，原始细胞体积，膨胀系数α，体积模量B，热容（Cp和Cv），德拜温度θ（D），亥姆霍兹自由能A，吉布斯自由能G，熵S和内能U的变化成功获得压力和温度在0-50 GPa和0-3000 K范围内的材料。 （C）2015 Elsevier GmbH。版权所有。

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