Related papers: Complex Band Structures and Decay Length in Polyet…
The ABC-stacked N-layer-graphene family of two-dimensional electron systems is described at low energies by two remarkably flat bands with Bloch states that have strongly momentum-dependent phase differences between carbon pi-orbital…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of…
Band structures of electrons in a periodic potential are well-known to host topologies that impact their behaviors at edges and interfaces. The concept however is more general than the single-electron setting. In this work, we consider…
Inspired by recent experiments and simulations on pattern formation in biomolecules by optical tweezers, a theoretical description based on reference interaction site model (RISM) integral equation method is developed to calculate the…
Dispersionless (flat) electronic bands are investigated regarding their conductance properties. Due to "caging" of carriers these bands are usually insulating at partial filling, at least on the non-interacting level. Considering the…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…
Applying a continuous-time quantum Monte-Carlo algorithm we calculate the exact coherent band dispersion and the density of states of a two dimensional lattice polaron in the region of parameters where any approximation might fail. We find…
Effects of the structural distortion associated with the $\rm OsO_6$ octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the $5d^3$ compound NaOsO$_3$ are investigated using the density…
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…
We analyze the influence of the Mg concentration on several important properties of the band structure of ZnMgO alloys in wurtzite structure using ab initio calculations. For this purpose, the band structure for finite concentrations is…
We examined high-pressure electronic structure of a single-component molecular conductor [Pd(dddt)$_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) at room temperature, based on the crystal structure determined by single crystal…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extended crystals. While it has been common to represent the…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
The unprecedented structural flexibility and diversity of inorganic frameworks of layered hybrid halide perovskites (LHHPs) rise up a wide range of useful optoelectronic properties thus predetermining the extraordinary high interest to this…
We study the elementary excitations of a model Hamiltonian for the $\pi$-electrons in poly-diacetylene chains. In these materials, the bare band gap is only half the size of the observed single-particle gap and the binding energy of the…
The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…