相关论文: Surface Reconstructions and Bonding via the Electr…

On the basis of first-principles G0W0 calculations we study systematically how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorbed on different metallic and semiconducting surfaces. The…

We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…

Nodal loop semimetals are topological materials with drumhead surface states characterized by reduced kinetic energy. If the Fermi energy of such a system is near these nondispersive states interaction among charge carriers substantially…

This paper describes the so-called 1/f noise generated within the depleted region below a free semiconducting surface. It was shown that there is a link between the 1/f noise, which can be controlled by the band-bending, and the very narrow…

Applying a Keldysh Green`s function method it is shown that hot electrons injected from a STM-tip into a CoSi${}_2$/Si(111) system form a highly focused beam due to the silicide band structure. This explains the atomic resolution obtained…

In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation functionals such as PBE (Perdew-Burke-Ernzerhof) in predicting…

Complex and correlated quantum systems with promise for new functionality often involve entwined electronic degrees of freedom. In such materials, highly unusual properties emerge and could be the result of electron localization. Here, a…

The Edelstein effect occurring in systems with broken inversion symmetry generates a spin polarization when an electric field is applied, which is most advantageous in spintronics applications. Unfortunately, it became apparent that this…

The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…

Electrical conductivity of one-dimensional (1d) disordered solids decays exponentially with their length, which is a celebrated manifestation of the localization phenomenon. Here, we study the modifications of localized conductivity induced…

We find that spin-polarized ground states emerge in nanofacets which are self-organized on SiC (0001) surfaces. Our large-scale density-functional calculations reveal that the nanofacet formed by bunching of single bilayer steps generates…

The electronic quasiparticle structure of a ferromagnetic local moment film is investigated within the framework of the s-f model. For the special case of a single electron in an otherwise empty energy band being exchange coupled to a fully…

The characteristic features of the renormalization of the electrons in the bilayer cuprate superconductors are investigated within the kinetic-energy driven superconductivity. It is shown that the quasiparticle excitation spectrum is split…

This paper presents a novel multi-scale method for elliptic partial differential equations with arbitrarily rough coefficients. In the spirit of numerical homogenization, the method constructs problem-adapted ansatz spaces with uniform…

Silicene is becoming one of the most important two-dimensional materials. In this work, EEL Spectra were calculated for alfa-silicene (flat), and beta-silicene (low-buckled, and theoretically the most stable). Band structures were…

Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(100) reconstructed…

We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…

The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…

We study the electron-phonon relaxation (dephasing) rate in disordered semiconductors and low-dimensional structures. The relaxation is determined by the interference of electron scattering via the deformation potential and elastic electron…

A silicene-like polymorph of the Si111 7x7 surface is proposed that resolves numerous experimental paradoxes and inconsistencies arising over the past 34 years. An analysis of the three established surface state charge densities from atom…