相关论文: Electronic Energy Singularities of Weakly H-bonded…

We study the specific dependence of the periodic Anderson Model (PAM) in the limit of $U=\infty$ employing the X-boson treatment in two fifferent regimes of the PAM: the heavy fermion Kondo (HF-K) and the heavy fermion local magnetic regime…

Aluminum hydride (alane) AlH_3 is an important material in hydrogen storage applications. It is known that AlH_3 exists in multiply forms of polymorphs, where $\alpha$-AlH_3 is found to be the most stable with a hexagonal structure. Recent…

We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…

Low energy properties of the metallic state of the 2-dimensional tJ model are presented at various densities and temperatures for second neighbor hopping t', with signs that are negative or positive corresponding to hole or electron doping.…

By performing density functional theory (DFT) +$U$ calculations, we systematically study the electronic, mechanical, tensile, and thermodynamic properties of AmO$_{2}$. The experimentally observed antiferromagnetic insulating feature [J.…

Heavy polar molecules offer a great sensitivity to the electron Electric Dipole Moment(EDM). To guide emerging searches for EDMs with molecular ions, we estimate the EDM-induced energy corrections for hydrogen halide ions $\mathrm{HBr}^{+}$…

Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…

The total momentum of a thermodynamically closed system is unique, as is the total energy. Nevertheless, there is continuing confusion concerning the correct form of the momentum and the energy-momentum tensor for an electromagnetic field…

We use a combination of a many-body model analysis with an ab initio band structure calculation to derive the temperature dependent electronic quasiparticle structure of the rare-earth metal Gadolinium. As a local-moment system Gd is…

We present updated observational constraints on the spatially flat $\phi$CDM model, where dark energy is described by a minimally coupled scalar field $\phi$ with an inverse power-law potential $V=V_0 \phi^{-\alpha}$. Using Planck 2018 CMB…

Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…

The electronic and magnetic bulk properties of half-metallic Heusler alloys such as Co$_{2}$FeSi, Co$_{2}$FeAl, Co$_{2}$MnSi and Co$_{2}$MnAl are investigated by means of {\em ab initio} calculations in combination with Monte Carlo…

Recent advances in nanoscience have raised interest in the minimum bit size required for classical information storage, i.e. for bistability with suppressed quantum tunnelling and energy barriers that exceed ambient temperatures. In the…

We consider variational energies of the form \[E_H(u)=\frac12\int_\Omega H^2(\nabla u)\,dx\] defined on the Sobolev space $H^1_0(\Omega)$, where $H$ is a general seminorm. Our primary objective is to investigate optimization problems…

We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating…

Energy spectra of quasi-one-dimensional quantum rings with a few electrons are studied using several different theoretical methods. Discrete Hubbard models and continuum models are shown to give similar results governed by the special…

Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure…

Using a numerical implementation of strong disorder renormalization group, we study the low-energy, long-distance properties of layers and bilayers of $S = 1/2$ Heisenberg antiferromagnets with different type of disorder: bond randomness,…

The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…

Obtaining ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. Alkali hydride molecules have permanent dipole significantly…