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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. Calculation of density of states (DOS) 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 intra-band Drude-like terms. ) shows that the crossover from intraband to inter-band absorption occurs near 1.45 eV. Fuurther analysis on the electron energy loss spectra (EELS) matches the conclusion from that of optical conductivity σ (ω).