Related papers: Superconductivity in MgB2 and TaB2: A Full-Potenti…
The effects of twin boundaries (TBs) on the complex interaction between magnetism and superconductivity in slightly electron-doped Ba(Ca)(FeAs)$_2$ superconductors are investigated. The spatial distributions of the magnetic, superconducting…
The de Haas-van Alphen-frequencies as well as the effective masses for a magnetic field parallel to the crystallographic c-axis are calculated within the local spin density approximation (LSDA) for MgB2 and TaB2. In addition, we analyze the…
The superconducting TMD 4Hb-TaS$_2$ consists of alternating layers of H and T structures, which in their bulk form are metallic and Mott-insulating, respectively. Recently, this compound has been proposed as a candidate chiral…
Topological superconductors as characterized by Majorana surface states has been actively searched for their significance in fundamental science and technological implication. The large spin-orbit coupling in Bi-Pd binaries has stimulated…
The (Ca,R)FeAs2 (R=La,Pr and etc.) superconductors with a signature of superconductivity transition above 40 K possess a new kind of block layers that consist of zig-zag As chains. In this paper, we report the electronic structure of the…
The metal-metal bond in metal-rich chalcogenide is known to exhibit various structures and dominate interesting physical properties. Ta2Se can be obtained by both arc-melting and solid-state pellet methods. Ta2Se crystallizes a layered…
This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…
Superconducting mechanism mediated by interband exchange Coulomb repulsion is examined in an extended two-band Hubbard models with a wide band crossing the Fermi level and coexisting with a narrower band located at moderately lower energy.…
A new Laves phase superconductor NbBe2, prototype with MgCu2, having maximum Tc ~2.6 K has been reported very recently. Based on first-principle calculations, we systematically study the structural, elastic, mechanical, electronic, thermal…
We report first-principles calculations on the normal and superconducting state of CaBe(x)Si(2-x) (x=1), in the framework of density functional theory for superconductors (SCDFT). CaBeSi is isostructural and isoelectronic to MgB2 and this…
Electronic band structure of boron-rich low-temperature superconductors UB12-like dodecaboride YB12 and CaB6-like hexaboride YB6 are investigated using the first-principle FLMTO calculations and compared with one for layered YB2 and the new…
We present LDA band structure of novel hole doped high temperature superconductors (Tc~30K) KxFe2Se2 and CsxFe2Se2 and compare it with previously studied electronic structure of isostructural FeAs superconductor BaFe2As2 (Ba122). We show…
We demonstrate the effect of bandstructure on the superconducting properties of Pb by calculating the strong-coupling features in the optical conductivity, $\sigma(\omega)$, due to the electron-phonon interaction. The importance of momentum…
We performed all-electron ab initio self-consistent field Hartree-Fock linear combination of atomic orbital, in which electronic correlation using density functional were included to perform electronic calculations in MgB2 new…
RbFe2As2 has recently been reported to be a bulk superconductor with Tc = 2.6 K in the undoped state, in contrast to undoped BaFe2As2 with a magnetic ground state. We present here the results of the first-principles calculations of the…
Motivated by the recent results on impurity effects in MgB2, we present a theoretical model for a two-band superconductor in which the character of quasiparticle motion is ballistic in one band and diffusive in the other. We apply our model…
Pseudogap phase in superconductors continues to be an outstanding puzzle that differentiates unconventional superconductors from the conventional ones (BCS-superconductors). Employing high resolution photoemission spectroscopy on a highly…
We report the synthesis and electronic properties of polycrystalline samples of Zr6MBi2 (M = Ru and Fe) crystallizing in the hexagonal Zr6CoAl2-type structure. Based on their electrical resistivity, magnetization, and heat capacity data,…
The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared…
The recent report of superconductivity in the Cu-doped PbPO compound stimulates the extensive researches on its physical properties. Herein, the detailed atomic and electronic structures of this compound are investigated, which are the…