Electronic and thermal properties of LuNi2B2C under pressure

IF 1.1 4区工程技术 Q4 Engineering

High Temperatures-high Pressures Pub Date : 2020-01-01 DOI:10.32908/hthp.v48.779

Liu Lili, Yuhan Jiang, Liwan Chen, Youchang Jiang, He Yelu, Liu Dingxing, Y. Wen

引用次数: 0

Abstract

The electronic and thermal properties of LuNi2B2C were studied by performing density-functional theory (DFT) and density functional perturbation theory (DFPT). No virtual frequencies appear on the phonon spectrum, indicating that LuNi2B2C is dynamically stable in the tetragonal structure up to 30 GPa. The density of states at Fermi energy EF is nonzero and falls on the sharp peak, which is why LuNi2B2C has a high superconducting temperature. Moreover, the temperature and pressure dependences of bulk modulus, heat capacity at constant pressure and thermal expansion coefficient in a wide temperature (0-900 K) and pressure (0-30 GPa) ranges are presented in this study.

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LuNi2B2C在压力下的电子和热性能

采用密度泛函理论(DFT)和密度泛函微扰理论(DFPT)研究了LuNi2B2C的电子和热性能。声子谱上不存在虚频率，表明LuNi2B2C在高达30gpa的四边形结构中是动态稳定的。在费米能量EF处的态密度不为零，并呈尖峰下降，这就是LuNi2B2C具有高超导温度的原因。此外，本文还研究了体积模量、恒压热容和热膨胀系数在宽温度(0-900 K)和宽压力(0-30 GPa)范围内的温度和压力依赖性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

High Temperatures-high Pressures THERMODYNAMICS-MECHANICS

CiteScore

1.00

自引率

9.10%

发文量

期刊介绍： High Temperatures – High Pressures (HTHP) is an international journal publishing original peer-reviewed papers devoted to experimental and theoretical studies on thermophysical properties of matter, as well as experimental and modelling solutions for applications where control of thermophysical properties is critical, e.g. additive manufacturing. These studies deal with thermodynamic, thermal, and mechanical behaviour of materials, including transport and radiative properties. The journal provides a platform for disseminating knowledge of thermophysical properties, their measurement, their applications, equipment and techniques. HTHP covers the thermophysical properties of gases, liquids, and solids at all temperatures and under all physical conditions, with special emphasis on matter and applications under extreme conditions, e.g. high temperatures and high pressures. Additionally, HTHP publishes authoritative reviews of advances in thermophysics research, critical compilations of existing data, new technology, and industrial applications, plus book reviews.