非传统超导PuCoGa5晶体结构和电子性质的密度泛函理论研究

计算物理 ›› 2017, Vol. 34 ›› Issue (5): 626-630.

• 研究论文 • 上一篇

非传统超导PuCoGa₅晶体结构和电子性质的密度泛函理论研究

刘涛¹, 杨子义¹, 周鸿武¹, 宁江华¹, 高涛²

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

收稿日期:2016-07-26 修回日期:2017-02-24 出版日期:2017-09-25 发布日期:2017-09-25
作者简介:刘涛(1984-),男,陕西富平人,讲师,硕士,原子与分子物理专业,研究方向:材料微观计算与模拟,E-mail:liutao_july@163.com
基金资助:
贵州省联合基金项目（黔科合LH字[2014]7196号）资助

Structural and Electronic Properties of Nonconventional Superconductor PuCoGa₅:Density Functional Study

LIU Tao¹, YANG Ziyi¹, ZHOU Hongwu¹, NING Jianghua¹, GAO Tao²

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

Received:2016-07-26 Revised:2017-02-24 Online:2017-09-25 Published:2017-09-25

摘要/Abstract

摘要： 基于密度泛函理论的全势能线性缀加平面波方法（FLAPW），采用局域自旋密度近似（LSDA）及LSDA+U方法报道了Pu基超导体系PuCoGa₅的晶格参数，原子占位和电子性质.LSDA+U方法不仅考虑Pu-5f而且考虑了Co-3d的库伦排斥作用U和Hund交换相关作用J.结果表明LSDA+U在同时考虑Pu和Co的强关联作用时晶格参数和原子占位与相关理论和实验数据吻合较好，特别是PuCoGa₅中Pu-5f的强定域特征尤其是自旋向下的电子.此外，Pu-5f与Co-3d电子的轨道杂化明显强于Ga-4p电子.

关键词: PuCoGa₅, 态密度, 晶格参数, 密度泛函理论

Abstract: Lattice parameters, atom positions and electronic structure of Pu-based superconductor PuCoGa₅ are studied with local spin density approximation (LSDA) and LSDA+U method of full potential linear augmented plane wave (FLAPW) method based on density functional theory. LSDA+U formalism was used to account for the strong on-site Coulomb repulsion among localized Pu 5f and Co 3d electrons. It shows that results of LSDA+U considering strong correlation between Pu and Co agrees well with relevant theoretical and experimental data, especially, PuCoGa₅ Pu-5f strong domain features of electronic spin down. In addition, orbital hybridization between Pu-5f and Co-3d is obviously stronger than that of Ga-4p.

Key words: PuCoGa₅, density of states, lattice parameters, density functional theory

中图分类号:

O469

刘涛, 杨子义, 周鸿武, 宁江华, 高涛. 非传统超导PuCoGa₅晶体结构和电子性质的密度泛函理论研究[J]. 计算物理, 2017, 34(5): 626-630.

LIU Tao, YANG Ziyi, ZHOU Hongwu, NING Jianghua, GAO Tao. Structural and Electronic Properties of Nonconventional Superconductor PuCoGa₅:Density Functional Study[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(5): 626-630.

参考文献

[1] SARRAO J L, MORALES L A, THOMPSON J D, et al. Plutonium-based superconductivity with a transition temperature above 18K[J]. Nature, 2002, 420(6913): 297-299.
[2] MATHUR N D, GROSCHE F M, JULIAN S R, et al. Magnetically mediated superconductivity in heavy fermion compounds[J]. Nature, 1998, 394(6688): 39-43.
[3] BAUER E D, THOMPSON J D, SARRAO J L, et al. Structural tuning of unconventional superconductivity in PuMGa₅ (M=Co, Rh)[J]. Physical Review Letters, 2004, 93(14): 147005.
[4] JOYCE J J, WILLS J M, DURAKIEWICZ T, et al. Photoemission and the electronic structure of PuCoGa₅[J]. Physical Review Letters, 2003, 91(17): 176401.
[5] HAVELA L, WASTIN F, REBIZANT J, et al. Photoelectron spectroscopy study of PuN[J]. Physical Review B, 2003, 68(8): 085101.
[6] GOUDER T, WASTIN F, REBIZANT J, et al. 5f-electron localization in PuSe and PuSb[J]. Physical Review Letters, 2000, 84(15): 3378.
[7] DURAKIEWICZ T, JOYCE J J, LANDER G H, et al. Electronic structure of actinide antimonides and tellurides from photoelectron spectroscopy[J]. Physical Review B, 2004, 70(20): 205103.
[8] OPAHLE I, OPPENEER P M. Superconductivity caused by the pairing of plutonium 5f electrons in PuCoGa₅[J]. Physical Review Letters, 2003, 90(15): 157001.
[9] MAEHIRA T, HOTTA T, UEDA K, et al. Electronic structure and the fermi surface of PuCoGa₅ and NpCoGa₅[J]. Physical Review Letters, 2003, 90(20): 207007.
[10] SÖDERLIND P. Density-functional electronic structure of PuCoGa₅[J]. Physical Review B, 2004, 70(9): 094515.
[11] OPAHLE I, ELGAZZAR S, KOEPERNIK K, et al. Electronic structure of the Pu-based superconductor PuCoGa₅ and of related actinide-115 compounds[J]. Physical Review B, 2004, 70(10): 104504.
[12] SHICK A B, PICKETT W E. Magnetism, spin-orbit coupling, and superconducting pairing in UGe₂[J]. Physical Review Letters, 2001, 86(2): 300.
[13] SCHWARZ K, BLAHA P. Solid state calculations using WIEN2k[J]. Comput Mater Sci, 2003, 28: 259.
[14] MAEHIRA T, HOTTA T, UEDA K, et al. Electronic structure and the Fermi surface of PuCoGa₅ and NpCoGa₅[J]. Physical Review Letters, 2003, 90(20): 207007.

[1]	詹泓飞, 蔡振宁, 胡光辉. 基于虚时间演化与谱方法的一类基态Wigner函数计算方法[J]. 计算物理, 2022, 39(6): 651-665.
[2]	吴丽媛, 张素英. 自旋相关光晶格中玻色-爱因斯坦凝聚体的基态[J]. 计算物理, 2022, 39(5): 617-623.
[3]	乃皮赛·吾买尔江, 闫好奎, 布玛丽亚·阿布力米提, 王丹琦, 向梅, 安桓. 外电场下CHBr₃分子的光谱和解离特性[J]. 计算物理, 2022, 39(5): 624-630.
[4]	吉航, 孙仲谋, 周卓彦, 刘玉柱. 外电场对CO分子及离子性质的调制和降解[J]. 计算物理, 2022, 39(3): 327-334.
[5]	高慧, 杨在发, 赵敬芬, 袁慧敏, 刘志娥, 赵显. 第一性原理研究Nb、Sn、Cu、Fe和Cr对Zr (0001)晶面抗疖状腐蚀性能的影响[J]. 计算物理, 2022, 39(1): 101-108.
[6]	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.
[7]	柴汝宽, 刘月田, 杨莉, 张艺馨, 辛晶, 马晶. 两种不同极性有机小分子在方解石(104)面吸附的密度泛函研究[J]. 计算物理, 2020, 37(2): 221-230.
[8]	陈余, 邢永明. 静水压力对Al₁₄Mn₂P₁₆磁光性质影响的密度泛函理论研究[J]. 计算物理, 2020, 37(2): 231-239.
[9]	尹海峰, 曾春花, 陈文经. 二维二元碳化硅纳米结构的等离激元激发[J]. 计算物理, 2019, 36(5): 603-609.
[10]	何志伟, 张秀荣. (BN)₂₅团簇的结构与性能[J]. 计算物理, 2019, 36(2): 219-224.
[11]	周康, 冯庆, 田芸, 李科, 周清斌. 过渡金属Cu、Cr掺杂TiO₂表面氧化性气体NO₂光学气敏传感特性[J]. 计算物理, 2018, 35(6): 702-710.
[12]	郁华玲, 高雨, 翟章印. 二维三角格点系统中的拓扑陈数[J]. 计算物理, 2018, 35(5): 606-612.
[13]	王啸卿, 刘玉柱, 尹文怡, 李金花. 电场作用下溴甲烷的光谱和解离特性[J]. 计算物理, 2018, 35(5): 619-625.
[14]	谢建明, 陈红霞, 庄国策. Mn掺杂(ZnSe)₁₂团簇物性研究[J]. 计算物理, 2018, 35(4): 481-486.
[15]	李大伟, 高云亮, 朱芫江, 李进平. Ga掺杂δ-Pu的密度泛函理论计算[J]. 计算物理, 2018, 35(4): 487-493.

非传统超导PuCoGa₅晶体结构和电子性质的密度泛函理论研究

Structural and Electronic Properties of Nonconventional Superconductor PuCoGa₅:Density Functional Study

RichHTML

PDF

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

作者中心

审稿中心

期刊浏览

期刊介绍