相关论文: A hard metallic material: Osmium Diboride
Using ab initio methods based on density functional theory, the electronic and magnetic structure of layered hexagonal NbSe$_{2}$ is studied. In the case of single-layer NbSe$_{2}$ it is found that, for all the functionals considered, the…
Recent reports of a possible room-temperature superconductor called LK-99 have generated a lot of attention worldwide. In just a few days, a large amount of experimental works attempted to reproduce this sample and verify its properties. At…
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…
The use of current-generated spin-orbit torques[1] to drive magnetization dynamics is under investigation to enable a new generation of non-volatile, low-power magnetic memory. Previous research has focused on spin-orbit torques generated…
Magnetic properties of the silver vanadium phosphate Ag(2)VOP(2)O(7) are studied by means of magnetic susceptibility measurements and electronic structure calculations. In spite of the layered crystal structure suggesting 1D or 2D magnetic…
Different phases of solid boron under high pressure are studied by first principles calculations. The $\alpha$-B$_{12}$ structure is found to be stable up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to zero…
The binary metal borides provide a promising platform for searching unique materials with superconductivity and super-hardness under high pressure, owing to the distinctive bonding characters of boron. In this work, combined the…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…
We report the observation of prominent Shubnikov-de Haas oscillations in a Topological Insulator, Bi$_2$Te$_2$Se, with large bulk resistivity (6 $\Omega$cm at 4 K). By fitting the SdH oscillations, we infer a large metallicity parameter…
We study transport properties of a strongly correlated monoatomic chain coupled to metallic leads. Our system is described by tight binding Hubbard-like model in the limit of strong on-site electron-electron interactions in the wire. The…
The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N = 1, 2, ... 6 S-Mo-S monolayers have been investigated by optical spectroscopy. Through characterization by absorption, photoluminescence, and…
We study various manifestations of structural crossover in the properties of a binary mixture of hard-spheres. For homogeneous mixtures that are sufficiently asymmetric, there is a crossover line in the phase diagram such that for…
Using the non-equilibrium Green's function technique, we calculate spin-orbit torques in a Mn$_2$Au/heavy-metal bilayer, where the heavy metal (HM) is W or Pt. Spin-orbit coupling (SOC) in the bulk of Mn$_2$Au generates strong fieldlike…
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
Charge transport is a revealing probe of the quantum properties of materials. Strong interactions can blur charge carriers resulting in a poorly understood "quantum soup". Here we study the conductivity of the Fermi-Hubbard model, a testing…
We compute the spin-orbit torque in a transition metal heterostructure using Slater-Koster parameterization in the two-center tight-binding approximation and accounting for d-orbitals only. In this method, the spin-orbit coupling is modeled…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…
We report the temperature- and magnetic-field-dependent optical conductivity spectra of the heavy electron metal YbIr$_2$Si$_2$. Upon cooling below the Kondo temperature ($T_{\rm K}$), we observed a typical charge dynamics that is expected…