相关论文: Ir d-band Derived Superconductivity in the Lanthan…

We report the electronic properties of the cubic laves phase superconductor CaIr2 (Tc = 5.8 K), in which the Ir atoms have a Pyrochlore lattice. The estimated superconducting parameters obtained from magnetization and specific heat…

Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…

New materials based on Kagome lattices, predicted to host exotic quantum physics because they can display flat electronic bands, Dirac cones and topologically nontrivial surface states, are strongly desired. Here we report the crystal…

Electronic structures of a superconductor without inversion symmetry, LaPdSi3, and its non-superconducting counterpart, LaPdGe3, have been calculated employing the full-potential local-orbital method within the density functional theory.…

The band structure of the new perovskite-like superconductor MgCNi$_{3}$ was studied by the self-consistent FP-LMTO method. The superconducting properties of MgCNi$_{3}$ are associated with an intensive peak in the density of Ni3d states…

The electronic structures of R2Fe3Si5 (where R = Lu, Tm, Er, Tb, Yb) intermetallics have been calculated from first principles in local-spin density (LSDA) and LSDA + U approaches. The majority of rare-earth iron silicides, except for the…

The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…

Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of…

We study the parent compound of the pyrite-type $Ir_{x}Ch_{2}$ iridium chalcogenide superconductors, $Ir_{0.75}Ch_{2}$ (or $Ir_{3}Ch_{8}$). While the lattice structure of the material is rather complicated, we show that the electron physics…

Experimental and theoretical studies on superconductivity in SrIr$_2$ and SrRh$_2$ Laves phases are presented. The measured resistivity, heat capacity, and magnetic susceptibility confirm the superconductivity of these compounds with $T_c$…

Motivated by the recent discovery of superconductivity in the iron-based ladder compound BaFe$_2$S$_3$ under high pressure, we derive low-energy effective Hamiltonians from first principles. We show that the complex band structure around…

We report electronic structure calculations for the layered centrosymmetric superconductor LaNiGa$_2$, which has been identified as having a possible triplet state based on evidence for time reversal symmetry breaking. The Fermi surface has…

First-principles calculations within the density functional theory (DFT) with GGA-PBE exchange-correlation scheme have been employed to predict the structural, the elastic and the electronic properties of newly discovered lithium silicide…

Electronic structures of orthorhombic ternary nickel silicides: superconducting Lu2Ni3Si5 and its non-superconducting counterpart, Y2Ni3Si5, have been calculated employing the fully-relativistic and full-potential local-orbital method…

The electronic structure and lattice vibrational frequencies of the newly discovered superconductors, LiFeAs and NaFeAs, are calculated within density functional theory. We show that in the vicinity of the Fermi energy, the density of…

Ta$_4$Pd$_3$Te$_{16}$ is a recently discovered superconductor that has been suggested to be an unconventional superconductor near magnetism. We report electronic structure calculations showing that in spite of the layered crystal structure…

The electronic structure, stability, electron phonon coupling and superconductivity of the non-oxide perovskite MgCNi$_3$ are studied using density functional calculations. The band structure is dominated by a Ni $d$ derived density of…

We calculate electronic structures of a high-Tc iron-based superconductor Sr2VFeAsO3 by LDA+U method. We assume a checker-board antiferromagnetic order on blocking layers including vanadium and strong correlation in d-orbits of vanadium…

We have looked into the structural, mechanical, optoelectronic, superconducting state and thermophysical aspects of intermetallic compound Zr$_3$Ir using the density functional theory (DFT). Many of the physical properties, including…

Motivated by an experimental report of iridate superlattices, we performed first-principle electronic structure calculations for SrIrO$_3$/SrTiO$_3$. Heterostructuring causes SrIrO$_3$ to become Sr$_2$IrO$_4$-like, and the system has the…