相关论文: Quantum chemical studies on beryllium hydride olig…
Hydrogen has been the subject of intense research following the discovery of high-temperature superconductivity in hydrides, and as a result of continuous efforts to produce solid hydrogen. The Born-Oppenheimer approximation is the central…
The magnetic and electronic properties of Eu2Ru2O7 are discussed in terms of the local ruthenium and europium coordinations, electronic band structure calculations and molecular orbital energy levels. A preliminary electronic structure was…
We investigate the electronic structure of a complex conventional superconductor, ZrB12 employing high resolution photoemission spectroscopy and ab initio band structure calculations. The experimental valence band spectra could be described…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
The global descriptors of chemical activity:ionization potential IP, electron affinity EA, chemical potential mu, absolute electronegativity chi, molecular hardness eta and softness S,electrophilicity index omega for cyanides X(CN)k with…
Nonpolar atoms or molecules with low particle mass and weak inter-particle interactions can form quantum liquids and solids (QLS) at low temperatures. Excess electrons naturally bind to the surfaces of QLS in a vacuum, exhibiting unique…
Purely quantum electron systems exhibit intriguing correlated electronic phases by virtue of quantum fluctuations in addition to electron-electron interactions. To realize such quantum electron systems, a key ingredient is dense electrons…
Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…
We investigate the out-of-equilibrium properties of a simple quantum impurity model, the interacting resonant level model (IRLM). We focus on the scaling regime, where the bandwidth of the fermions in the leads is larger than all the other…
Thermal models have been used to successfully describe the hadron yields from heavy ion collisions at a variety of energies. For root(S)<17 GeV this has usually been done using yields integrated over 4pi but at the higher energies available…
Electrons on helium form a unique two-dimensional electron system on the interface of liquid helium and vacuum. On liquid helium, trapped electrons can arrange into strongly correlated states known as Wigner molecules, which can be used to…
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…
The electronic structure and thermodynamical properties of uranium trihydrides ($\alpha$-UH$_{3}$ and $\beta$-UH$_{3}$) have been studied using first-principles density functional theory. We find that inclusion of strong electronic…
We present a computational investigation, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered 2D organic lead bromide perovskites. We contrast materials based…
Layered cobaltates embody novel realizations of correlated quantum matter on a spin-1/2 triangular lattice. We report a high-resolution systematic photoemission study of the insulating cobaltates (Na1/2CoO2 and K1/2CoO2). Observation of…
The first angle-resolved photoemission spectroscopy results from MgB$_2$ single crystals are reported. Close to the $\Gamma$K and $\Gamma$M directions, three distinct dispersions are observed approaching the Fermi energy, as can be assigned…
We study the effects of marginally spinful electron-electron interactions on the low-energy instabilities and favorable phase transitions in a two-dimensional (2D) spin-$1/2$ semimetal that owns a quadratic band crossing point (QBCP)…
This study investigates the impacts of structure and composition on the optical and electronic properties of a series of pyridinium-based bismuth iodide complexes. Organic substrates with various functional groups, such as 4-aminopyridine…
Tiny radiative losses below the 0.1% level can prove ruinous to the effective laser cooling of a molecule. In this paper the laser cooling of a hydride is studied with rovibronic detail using ab initio quantum chemistry in order to document…
We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…