Related papers: A hard metallic material: Osmium Diboride
The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly…
Seven years after the discovery of superconductivity in magnesium diboride, the fundamental superconducting properties of this compound are well known and the peculiar current transport in polycrystalline materials is essentially…
This thesis predicts that two types of material families could be a solution to the challenges in spintronics: complex oxides and bismuth based materials. We derive a general approach for constructing an effective spin-orbit Hamiltonian,…
A first-principles investigation of the electron-phonon interaction in the recently synthesized osmium dinitride (OsN$_2$) compound predicts that the material is a superconductor. Superconductivity in OsN$_2$ would originate from the…
Intrinsic spin Hall conductivities are calculated for strong spin-orbit Bi$_{1-x}$Sb$_x$ semimetals, from the Kubo formula and using Berry curvatures evaluated throughout the Brillouin zone from a tight-binding Hamiltonian. Nearly-crossing…
Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…
Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such phenomena often require effective models where SOC term is…
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 discovery of the first high critical temperature (Tc) transition metal diboride superconductor, MgB2 structure alpha-MoB2 under pressure with Tc up to 32 K at 100 GPa, provides new input into some unexplained aspects of electron-phonon…
The double perovskite Ba$_{2}$NaOsO$_{6}$ (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium $d^1$ compound and also uncommon by being a ferromagnetic Mott insulator without Jahn-Teller (JT) distortion, is modeled…
Heavy metals are key to spintronics because of their high spin-orbit coupling (SOC) leading to efficient spin conversion and strong magnetic interactions. When C60 is deposited on Pt, the molecular interface is metallised and the spin Hall…
Powder of magnesium diboride was hot isostatically pressed using three qualitatively different cycles: cooling under pressure (DMCUP), "standard" cycle with pressure and temperature reduced simultaneously and isothermal presure release.…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(10$\bar{1}$0)/TiO$_{2}$(100) interface has been chosen. We use the density functional…
Transition metal dichalcogenides have recently emerged as promising two-dimensional materials with intriguing electronic properties. Existing calculations of intrinsic phonon-limited electronic transport so far have concentrated on the…
We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…
We present local and nonlocal electrical transport measurements of the correlated insulator FeSb$_2$. By employing wiring configurations that delineate between bulk- and surface-dominated conduction, we reveal the formation of a metallic…
CaBi$_2$ is a recently discovered type-I superconductor with $T_c=2$~K and a layered crystal structure. In this work electronic structure, lattice dynamics and electron-phonon interaction are studied, with a special attention paid to the…
This review paper illustrates the main normal and superconducting state properties of magnesium diboride, a material known since early 1950's, but recently discovered to be superconductive at a remarkably high critical temperature Tc=40K…
The properties of the noncentrosymmetric superconductor ($\alpha$-$\textit{Mn}$ structure) Nb$_{0.5}$Os$_{0.5}$ is investigated using resistivity, magnetization, specific heat, and muon spin relaxation and rotation ($\mu$SR) measurements.…