Related papers: Electron correlation in 2D periodic systems
Many computational models have been developed to predict the rates of atomic displacements in two-dimensional (2D) materials under electron beam irradiation. However, these models often drastically underestimate the displacement rates in 2D…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
In this work, the Cosserat formulation of geometrically exact beam dynamics is extended by adding the electric potential as an additional degree of freedom to account for the electromechanical coupling in the Dielectric Elastomer Actuators…
Rotational misalignment or twisting of two mono-layers of graphene strongly influences its electronic properties. Structurally, twisting leads to large periodic supercell structures, which in turn can support intriguing strongly correlated…
BAs is III-V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain…
Elastic scattering of a twisted (Bessel) electron beam by CO$_2$ molecules is studied theoretically at high energies. The molecule's structure is optimized using coupled cluster theory and density functional theory with…
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. Specifically, we use density functional theory (DFT) with the…
The electronic properties of two-dimensional (2D) materials depend sensitively on the underlying atomic arrangement down to the monolayer level. Here we present a novel strategy for the determination of the band gap and complex dielectric…
FeSb$_2$ has been recently identified as a new model system for studying many-body renormalizations in a $d$-electron based narrow gap semiconducting system, strongly resembling FeSi. The electron-electron correlations in FeSb$_2$ manifest…
Friction accounts for up to 30% of global energy consumption, underscoring the urgent need for superlubricity in advanced materials. Two-dimensional (2D) electrides are layered materials with cationic layers separated by 2D confined…
Ultrathin films of topological Dirac semimetal, Na$_3$Bi, has recently been revealed as an unusual electronic materials with field-tunable topological phases. Here we investigate the electronic and transport properties of ultrathin Na$_3$Bi…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational…
We study the effect of correlation on the Bragg reflection in the 3D electron gas, the 1D Luttinger liquid, and the 1D Hubbard model in an alternating periodic potential at half-filling. In the last system, we suggest a…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
The aim of the present letter is to find the holographic entanglement entropy (HEE) in 2D holographic superconductors (HSC). Indeed, it is possible to compute the exact form of this entropy due to an advantage of approximate solutions…
We investigate tunable electric polarization and electronic structure of quasi-two-dimensional (quasi-2D) allotropes of selenium, which are formed from their constituent one-dimensional (1D) structures through an inter-chain interaction…
Using the Hubbard model on a 1D lattice and the "memory function" approach,we have calculated the electrical conductivity of a 1D system of correlated electrons on a lattice. We have determined the temperature and frequency profiles of the…
The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of…
Correlated systems represent a class of materials that are difficult to describe through traditional electronic structure methods. The computational demand to simulate the structural dynamics of such systems, with correlation effects…