相关论文: Nonunique fraction of Fock exchange for defects in…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
Two-dimensional (2D) transition-metal dichalcogenides (TMDC) are considered highly promising platforms for next-generation optoelectronic devices. Owing to its atomically thin structure, device performance is strongly impacted by a minute…
In electronic systems with long-range Coulomb interaction, the nonlocal Fock exchange term has a band-widening effect. While this effect is included in combined many-body perturbation theory and dynamical mean field theory schemes, it is…
We analyse a model of a one-dimensional electron gas interacting with an antiferromagnetic Heisenberg spin-1/2 chain via the spin exchange interactions. Using a solution at a special limit, we characterize the gapless modes of the spin gap…
Within the framework of many-body perturbation theory (MBPT) integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is proposed. By avoiding the periodic defect interference…
We identify the many-body counterpart of flat bands, which we call many-body caging, as a general mechanism for non-equilibrium phenomena such as a novel type of glassy eigenspectrum order and many-body Rabi oscillations in the time domain.…
Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2…
The vdW-DF-cx0 exchange-correlation hybrid design has a truly nonlocal correlation component and aims to facilitate concurrent descriptions of both covalent and non-covalent molecular interactions. The vdW-DF-cx0 design mixes a fixed ratio,…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
We investigate the formation of topological defects in the course of a dynamical phase transition with different boundary conditions in a ring from AdS/CFT correspondence. According to the Kibble-Zurek mechanism, quenching the system across…
Random vacancies in a graphene monolayer induce defect states that are known to form a narrow impurity band centered around zero energy at half-filling. We use a space-resolved formulation of the quantum metric and establish a strong…
The search for a two-dimensional material that simultaneously fulfills some properties for its use in spintronics and optoelectronics, i.e., a suitable bandgap with high in-plane carrier mobility and good environmental stability, is the…
The bulk-boundary correspondence, which relates topological properties of a material in the bulk to the presence of robust modes localized on the edge, is at the core of the now mature field of topological wave physics. More recently, it…
We derive the boundary conditions for MoS$_2$ and similar transition-metal dichalcogenide honeycomb (2H polytype) monolayers with the same type of $\mathbf{k}\!\cdot\!\mathbf{p}$ Hamiltonian within the continuum model around the K points.…
We consider a free Maxwell field in four dimensions in the presence of a codimension two defect. Reflection positive, codimension two defects which preserve conformal symmetry in this context are very limited. We show only generalized free…
A realistic material may possess defects, which often bring the material new properties that have practical applications. The boundary defects of a two-dimensional topologically ordered system are thought of as an alternative way of…