Density-functional theory study on the electronic properties of laves phase superconductor CaIr2

doi:10.1088/1674-1056/26/4/047401

中国物理B ›› 2017, Vol. 26 ›› Issue (4): 47401-047401.doi: 10.1088/1674-1056/26/4/047401

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Density-functional theory study on the electronic properties of laves phase superconductor CaIr₂

Yi Zhang(张奕), Xiang-Ming Tao(陶向明), Ming-Qiu Tan(谭明秋)

Department of Physics, Zhejiang University, Hangzhou 310027, China

收稿日期:2016-11-03 修回日期:2017-01-19 出版日期:2017-04-05 发布日期:2017-04-05
通讯作者: Ming-Qiu Tan E-mail:mqtan@zju.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11274084).

Density-functional theory study on the electronic properties of laves phase superconductor CaIr₂

Yi Zhang(张奕), Xiang-Ming Tao(陶向明), Ming-Qiu Tan(谭明秋)

Department of Physics, Zhejiang University, Hangzhou 310027, China

Received:2016-11-03 Revised:2017-01-19 Online:2017-04-05 Published:2017-04-05
Contact: Ming-Qiu Tan E-mail:mqtan@zju.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11274084).

摘要/Abstract

摘要： In this work we have used density-functional theory methods such as full-potential local orbital minimum basis (FPLO) and ELK-flapw to study the electronic structure of newly discovered Laves phase superconductor CaIr₂. The calculation of density of states (DOS) indicates that the bands near Fermi level are mostly occupied by the d-electrons of iridium. The simulation of de Haas-van Alphen (dHvA) effect has been performed by using Elk code to check the Fermi surface topology. The results show that there exist four Fermi surfaces in CaIr₂, including two electron-type and two hole-type surfaces. The optical response properties of CaIr₂ have been calculated in the dipole-transition approximations combined with including intra-band Drude-like terms. In the optical spectrum σ (ω) shows that the crossover from intra-band to inter-band absorption occur near 1.45 eV. Further analysis on the electron energy loss spectra (EELS) matches the conclusion from that of optical conductivity σ (ω).

关键词: electronic structure, optical properties, density-functional calculation

Abstract: In this work we have used density-functional theory methods such as full-potential local orbital minimum basis (FPLO) and ELK-flapw to study the electronic structure of newly discovered Laves phase superconductor CaIr₂. The calculation of density of states (DOS) indicates that the bands near Fermi level are mostly occupied by the d-electrons of iridium. The simulation of de Haas-van Alphen (dHvA) effect has been performed by using Elk code to check the Fermi surface topology. The results show that there exist four Fermi surfaces in CaIr₂, including two electron-type and two hole-type surfaces. The optical response properties of CaIr₂ have been calculated in the dipole-transition approximations combined with including intra-band Drude-like terms. In the optical spectrum σ (ω) shows that the crossover from intra-band to inter-band absorption occur near 1.45 eV. Further analysis on the electron energy loss spectra (EELS) matches the conclusion from that of optical conductivity σ (ω).

Key words: electronic structure, optical properties, density-functional calculation

中图分类号: (Electronic structure (photoemission, etc.))

74.25.Jb

78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

张奕, 陶向明, 谭明秋. Density-functional theory study on the electronic properties of laves phase superconductor CaIr₂[J]. 中国物理B, 2017, 26(4): 47401-047401.

Yi Zhang(张奕), Xiang-Ming Tao(陶向明), Ming-Qiu Tan(谭明秋). Density-functional theory study on the electronic properties of laves phase superconductor CaIr₂[J]. Chin. Phys. B, 2017, 26(4): 47401-047401.

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Density-functional theory study on the electronic properties of laves phase superconductor CaIr₂

Density-functional theory study on the electronic properties of laves phase superconductor CaIr₂

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