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

作　　者：张奕 陶向明 谭明秋 

机构地区：[1]Department of Physics,Zhejiang University,Hangzhou 310027,China

出　　处：《Chinese Physics B》2017年第4期438-443,共6页中国物理B（英文版）

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

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 CaIr_2.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 CaIr_2,including two electron-type and two hole-type surfaces.The optical response properties of CaIr_2 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 intraband 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）.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 CaIr_2.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 CaIr_2,including two electron-type and two hole-type surfaces.The optical response properties of CaIr_2 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 intraband 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 

分 类 号：TM26[一般工业技术—材料科学与工程]