Related papers: Polarization-induced renormalization of molecular …
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to the…
The electronic structure of benzene on graphite (0001) is computed using the GW approximation for the electron self-energy. The benzene quasiparticle energy gap is predicted to be 7.2 eV on graphite, substantially reduced from its…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
The self-consistent GW band gaps are known to be significantly overestimated. We show that this overestimation is, to a large extent, due to the neglect of the contribution of the lattice polarization to the screening of the…
Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…
We address polarization-induced renormalization of molecular levels in solid-state based single-molecule transistors and focus on an organic conjugate molecule where a surprisingly large reduction of the addition energy has been observed.…
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
We study the electromagnetic properties of a metamaterial consisting of polarizable (nano)particles and a single graphene sheet placed at the interface between two dielectrics. We show that the particle's polarizability is renormalized…
Binary ferroelectric nitrides are promising materials for information technologies and power electronics. However, polarization switching in these materials is highly unusual. From the structural perspective, polarization reversal is…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
Metallic behavior of band-insulator/ Mott-insulator interfaces was observed in artificial perovskite superlattices such as in nanoscale SrTiO3/LaTiO3 multilayers. Applying a semiclassical perspective to the parallel electronic transport we…
The spatial arrangement of adsorbates deposited onto a clean surface in vacuum typically cannot be reversibly tuned. Here we use scanning tunneling microscopy to demonstrate that molecules deposited onto graphene field-effect transistors…
An existence of predominant symmetrical spin configuration (spin polarised phase) and "diluted" density of states (pseudo-gap) in a layer under the Fermi level in a quantum wire is predicted. The condition of cross-over from non-polarised…
Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…
I discuss the physics of polarization in models with early reionization. For sufficiently high optical depth to recombination the polarization is boosted on large scales while it is suppressed on smaller scales. New peaks appear in the…
An anomalous large level shift is newly found to correct the one-electron spectrum of a closed-shell carbon nanocluster, for example, the spectrum which was described within the model of a thin quantum well rolled into a sphere. As a result…
Surface plasmons subject to a surface distortion split asymmetrically in energy resulting in a net lowering of zero-point energy. This is because surface plasmon eigenvalues are the square of frequencies, a statement generally true for…
By means of quasiparticle-energy calculations in the G0W0 approach, we show for the prototypical insulator/semiconductor system NaCl/Ge(001) that polarization effects at the interfaces noticeably affect the excitation spectrum of molecules…