相关论文: Quantum chemical studies on beryllium hydride olig…

We explore electronic and structural properties of Fm$\overline{3}$m Lu-H-N structures with specific N,H ordering as plausible candidates for near-ambient superconductivity possibly originating from their remarkably narrow hydrogen-based…

We have performed an angle-resolved photoemission study of overdoped La1.78Sr0.22CuO4, and have observed sharp nodal quasiparticle peaks in the second Brillouin zone that are comparable to data from Bi2Sr2CaCu2O8+d. The data analysis using…

The model of diamagnetic phase transition in beryllium which takes into account the quasi 2-dimensional shape of the Fermi surface of beryllium is proposed. It explains correctly the recent experimental data on observation of…

Scattering and ionizing cross sections and rates are calculated for ultracold collisions between metastable helium atoms using a fully quantum-mechanical close-coupled formalism. Homonuclear collisions of the bosonic ${}^{4}$He$^{*}…

New ultra-hard rhombohedral B2N2 and BC2N - or hexagonal B6N6 and B3C6N3 - are derived from 3R graphite based on crystal chemistry rationale schematizing a mechanism for 2D => 3D transformation. Full unconstrained geometry optimizations…

The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…

BeH is one of the most important benchmark systems for ab initio methods and for studying Born-Oppenheimer breakdown. However the best empirical potential and best ab initio potential for the ground electronic state to date give drastically…

We use recently developed efficient versions of the configuration interaction method to perform {\em ab initio} calculations of the spectra of superheavy elements seaborgium (Sg, $Z=106$), bohrium (Bh, $Z=107$), hassium (Hs, $Z=108$) and…

Two Bi2201 model systems are employed to demonstrate how, beside the Cu-O \sigma-band, a second band of purely O2p\pi character can be made to cross the Fermi level owing to its sensitivity to the local crystal field. This result is…

A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…

The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…

Experiments have revealed multiple quantum oscillation frequencies in underdoped high temperature superconductor $\mathrm{YBa_{2}Cu_{3}O_{6+\delta}}$, corresponding to approximately 10% doping, which contain $\mathrm{CuO}$ bilayers in the…

Rate coefficients for the dissociative recombination, vibrational excitation and vibrational de-excitation of the BeT$^{+}$ ion for all vibrational levels of its ground electronic state ($ X\ensuremath{^{1}\Sigma^{+}},v_{i}^{+}=0,\dots,27$)…

Be$^{2+}$(aq) hydrolysis can to lead to the formation of multi-beryllium clusters, but the thermodynamics of this process has not been resolved theoretically. We study the hydration state of an isolated Be$^{2+}$ ion using both the…

We present results for the electronic structure of alpha uranium using a recently developed quasiparticle self-consistent GW method (QSGW). This is the first time that the f-orbital electron-electron interactions in an actinide has been…

Barium hydrides are of interest for their potential in both ionic conductivity and superconductivity. Recently, a superconducting hydride BaH$_{12}$ containing H$_2$ and H${_3}^{-1}$ molecular units was experimentally reported with a…

We study electronic properties of solids with correlated d electrons which could be described by a multiband Hubbard Hamiltonian in the weak-interaction case, $U/w<1$. The one-electron part of the many-body Hamiltonian is described by a…

We compute E1 transitions and electric radii in the Beryllium-11 nucleus using an effective field theory that exploits the separation of scales in this halo system. We fix the leading-order parameters of the EFT from measured data on the…

Monitoring electronic properties of 2D materials is an essential step to open a way for applications such as electronic devices and sensors. From this perspective, Bernal bilayer graphene (BLG) is a fairly simple system that offers great…

Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…