相关论文: Band structure effects on the interaction of charg…
We study the effect of twisting on bilayer graphene. The effect of lattice relaxation is included; we look at the electronic structure, piezo-electric charges and spontaneous polarisation. We show that the electronic structure without…
We have developed an 8-band Effective Mass Approximation model that describes the zero field spin splitting in the band structure of zincblende heterostructures due to bulk inversion asymmetry (BIA). We have verified that our finite…
Using angle-resolved synchrotron-radiation photoemission spectroscopy we have determined the dispersion of the valence bands of BeTe(100) along $\Gamma X$, i.e. the [100] direction. The measurements are analyzed with the aid of a…
Efficient coupling between light and bulk plasmons (BPs) remains a central challenge because of their inherent mode mismatch, limited penetration depth, and pronounced resonant energy mismatch between visible-range photons and BPs. In this…
The quest for safe high-energy batteries with "5V-class" cathodes and lithium metal anodes drives research into solid electrolytes. However, reasons for the large charge transfer resistances -- the major bottleneck of all-solid-state…
Recent photoemission experiments on the Si(553)-Au reconstruction show a one-dimensional band with a peculiar ~1/4 filling. This band could provide an opportunity for observing large spin-charge separation if electron-electron interactions…
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
The charge and potential distributions for insulating particles approaching a substrate with regular insulating structures are studied by particle-in-cell numerical simulations. An elongated particle and substrate with elongated structures…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
We study the linewidth of the surface plasmon resonance in the optical absorption spectrum of metallic nanoparticles, when the decay into electron-hole pairs is the dominant channel. Within a semiclassical approach, we find that the…
Flat bands result in a divergent density of states and high sensitivity to interactions in physical systems. While such bands are well known in systems under magnetic fields, their realization and behavior in zero-field settings remain…
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…
Recent theoretical work has predicted that dislocation patterning induces anisotropic flat bands in the electronic band diagram, which can lead to unusual effects such as unconventional superconductivity. This work develops a…
We study the impact of the valence and the geometry on the electronic structure and transport properties of different transition metal-benzene sandwich molecules bridging the tips of a Cu nanocontact. Our density-functional calculations…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
Bent band structures have been empirically described in ferroelectric materials to explain the functioning of recently developed ferroelectric tunneling junction and photovoltaic devices. This report presents experimental evidence for…
In this article we discuss the modelling of elastic and electromagnetic wave propagation through one- and two-dimensional structured piezoelectric solids. Dispersion and the effect of piezoelectricity on the group velocity and positions of…
Crystal defects, traditionally viewed as detrimental, are now being explored for quantum technology applications. This study focuses on stacking faults in silicon and germanium, forming hexagonal inclusions within the cubic crystal and…
The equilibrium properties and interminiband transitions for Hartree-interacting two-dimensional electron gas in a one-dimensional chain of planar quantum rings subjected to a transverse homogeneous magnetic field are examined theoretically…