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

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

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).

Keywords: electronic structure optical properties density-functional calculation

Received: 03 November 2016
Revised: 19 January 2017
Accepted manuscript online:

PACS:	74.25.Jb	(Electronic structure (photoemission, etc.))
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11274084).

Corresponding Authors: Ming-Qiu Tan
E-mail: mqtan@zju.edu.cn

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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 2017 Chin. Phys. B 26 047401

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

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