重费米子超导PuMGa5(M=Co,Rh)结构、电子和热力学性质的第一性原理研究

doi:10.19596/j.cnki.1001-246x.8178

计算物理 ›› 2021, Vol. 38 ›› Issue (1): 106-112.DOI: 10.19596/j.cnki.1001-246x.8178

重费米子超导PuMGa₅(M=Co,Rh)结构、电子和热力学性质的第一性原理研究

刘涛¹, 杨子义¹, 陈雨青¹, 高涛²

1. 贵阳学院电子与通信工程学院, 贵州贵阳 550005;
2. 四川大学原子与分子物理研究所, 四川成都 610065

收稿日期:2019-11-27 修回日期:2020-02-27 出版日期:2021-01-25 发布日期:2021-01-25
作者简介:刘涛(1984-),男,硕士研究生,主要从事材料微观理论计算与模拟研究,E-mail:liutao_july@163.com
基金资助:
贵阳市科技局-贵阳学院科研专项资金项目（GYU-KYZ（2019~2020）DT-03）资助

Structural, Electronic and Thermodynamic Properties of Heavy-fermion Superconductivity PuMGa₅ (M=Co,Rh): First Principles Study

LIU Tao¹, YANG Ziyi¹, CHEN Yuqing¹, GAO Tao²

1. School of Electronic and Communication Engineering, Guiyang University, Guiyang, Guizhou 550005, China;
2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065, China

Received:2019-11-27 Revised:2020-02-27 Online:2021-01-25 Published:2021-01-25

摘要/Abstract

摘要： 基于第一性原理的PBEsol+U方法研究PuCoGa₅和PuRhGa₅的晶体结构、弹性、电子性质、声子谱以及热力学性质。PBEsol+U方法考虑Pu-5f的库伦排斥作用U和Hund交换相关作用J。计算结果表明，PuCoGa₅和PuRhGa₅在PBEsol+U方法下的基态性质（包括晶格参数和原子占位）与实验数据吻合较好，且力学判据和声子谱均表明在零温和零压条件下PuCoGa₅和PuRhGa₅的基态结构是稳定的；特别地，PuRhGa₅的5f电子在费米能级附近的定域性明显强于PuCoGa₅，这可能是PuCoGa₅的超导临界转变温度高于PuRhGa₅的重要原因。此外，还研究了PuCoGa₅与PuRhGa₅的赫姆霍兹自由能、熵、内能和等容摩尔热容随温度的变化。

关键词: PuCoGa₅, PuRhGa₅, 电子性质, 弹性, 热力学性质

Abstract: Crystal structure, elasticity, electronic properties, phonon spectra and thermodynamic properties of PuCoGa₅ and PuRhGa₅ were studied with first-principles PBEsol+U method. PBEsol+U method is used to account for strong on-site Coulomb repulsion among localized Pu 5f electrons. Our results shown that the ground state properties, including lattice parameters and atomic sites, are agree well with experimental data. Mechanical properties and phonon dispersion indicated that the ground state structures (at zero temperature and pressure conditions) of PuCoGa₅ and PuRhGa₅ are stable. In particular, 5f electrons of PuCoGa₅ and PuRhGa₅ have obvious localization near Fermi level, and the localization of 5f electrons of PuRhGa₅ is obviously stronger than that of PuCoGa₅, which may be the reason that the superconducting critical transition temperature T_c of PuCoGa₅ is higher than that of PuRhGa₅. In addition, thermodynamic properties of PuCoGa₅ and PuRhGa₅ include Helmholtz free energy, entropy, internal energy and isovolume molar heat capacity have similar dependence on temperature.

Key words: PuCoGa₅, PuRhGa₅, electronic properties, elasticity, thermodynamic properties

中图分类号:

O469

刘涛, 杨子义, 陈雨青, 高涛. 重费米子超导PuMGa₅(M=Co,Rh)结构、电子和热力学性质的第一性原理研究[J]. 计算物理, 2021, 38(1): 106-112.

LIU Tao, YANG Ziyi, CHEN Yuqing, GAO Tao. Structural, Electronic and Thermodynamic Properties of Heavy-fermion Superconductivity PuMGa₅ (M=Co,Rh): First Principles Study[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 38(1): 106-112.

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重费米子超导PuMGa₅(M=Co,Rh)结构、电子和热力学性质的第一性原理研究

Structural, Electronic and Thermodynamic Properties of Heavy-fermion Superconductivity PuMGa₅ (M=Co,Rh): First Principles Study

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