Related papers: Superconductivity in MgB2 and TaB2: A Full-Potenti…

We report density functional calculations of electronic structure and magnetic properties of ternary iron chalcogenide TlFe$_{2}$Se$_{2}$, which occurs in the ThCr$_{2}$Si$_{2}$ structure and discuss the results in relation to the…

Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with generalised gradient approximation as implemented in CASTEP…

We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were…

The electronic structure of Na2Ti2Sb2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The…

We analyze the interplay between superconductivity and the formation of bound pairs of fermions (BCS-BEC crossover) in 2D models of interacting fermions with small Fermi energy EF and weak attractive interaction, which extends to energies…

A bulk superconductor possessing a topological surface state at the Fermi level is a promising system to realize long-sought topological superconductivity. Although several candidate materials have been proposed, experimental demonstrations…

We present a careful recasting of first-principles band structure calculations for MgB2 in a non-orthogonal sp-tight-binding (TB) basis. Our TB results almost exactly reproduce our full potential linearized augmented plane wave results for…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

BaPd2As2 belongs to 122 pnictide group, famous for exhibiting superconductivity at high temperatures and other electronic correlations. Unlike the 122 iron arsenides, BaPd2As2 exhibits superconductivity at low temperature when realized in…

Since the discovery of MgB2 with Tc=39K, various metal diborides of MB2 have been intensively studied to find possible conventional high-temperature superconductors. A possible 2D structure of the metal diboride has been shown to be in the…

We measured the Fermi surface (FS), band dispersion and superconducting gap in LuNi2B2C using Angle Resolved Photoemission Spectroscopy. Experimental data were compared with the tight-binding version of the Linear Muffin-Tin Orbital (LMTO)…

Using full-potential, density-functional-based methods we have studied electron-phonon interaction in ZrB2 and TaB2 in P6/mmm crystal structure. Our results for phonon density of states and Eliashberg function show that the electron-phonon…

Finding viable superconducting materials is of interest to the physics community as the superconductors are the playground to manifest many appealing quantum phenomena. This work exemplifies an end-to-end materials discovery towards novel…

Band structures of pressure-induced CeNiGe3 and exotic BCS-like YNiGe3 superconductors have been calculated employing the full-potential local-orbital code. Both the local density approximation (LDA) and LDA+U treatment of the…

We characterize the superconducting state of phase pure polycrystalline samples of the new layered superconductor MgB$_2$ by specific heat measurements in magnetic fields up to 9 T. The characteristic jump at the superconducting transition…

We report the first optical study of CaAlSi, a superconductor which displays both the crystal structure of MgB2 and the electronic band structure of intercalated graphites. The reflectivity of a CaAlSi single crystal was measured down to…

Superconductivity was found for a rhenium boride Re3B at Tc=4.7 K and for ReB2 with Tc in the range from 4.5 to 6.3 K depending on the boron concentrations. Both compounds have the structure different from that of the simple layered…

A series of calculations on MgB2 and related isoelectronic systems indicates that the layer of Mg(2+) ions lowers the non-bonding B "pi" (p_z) bands relative to the bonding "sigma" (sp_xp_y) bands compared to graphite, causing sigma --> pi…

The electronic structure and intrinsic magnetic properties of $\text{Fe}_2\text{AlB}_2$-related compounds and their alloys have been investigated using density functional theory. For $\text{Fe}_2\text{AlB}_2$, the crystallographic $a$ axis…

It is known that in pressurized H2S the complex electronic structure in the energy range of 200 meV near the chemical potential can be separated into two electronic components, the first characterized by steep bands with a high Fermi…