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In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…
Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
The van der Waals heterostructures of allotropes of phosphorene (${\alpha}$- and $\beta-P$) with MoSe2 (H-, T-, ZT- and SO-MoSe2) are investigated in the framework of state-of-the-art density functional theory. The semiconducting…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
Van der Waals (vdW) heterobilayers formed by two-dimensional (2D) transition metal dichalcogenides (TMDCs) created a promising platform for various electronic and optical properties. ab initio band results indicate that the band offset of…
In this paper, we implement hybrid Woodward-Lawson-Neural Networks and weighted Fourier method to synthesize antenna arrays. The neural networks (NN) is applied here to simplify the modeling of MIMO antenna arrays by assessing phases. The…
Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC)…
Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
We derive the polarizability of an electron system in (i) the superconducting phase, with d-wave symmetry, (ii) the pseudogap regime, within the precursor pairing scenario, and (iii) the d-density-wave (dDW) state, characterized by a d-wave…
We assess the capabilities of hydrodynamic density functional theory (DFT) to predict mass transfer across vapor-liquid interfaces by studying the response of an initially equilibrated pure component vapor-liquid system to the localized…
We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer…
The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
We develop and test a method that integrates many-electron weak-field asymptotic theory (ME-WFAT) [Phys. Rev. A 89, 013421 (2014)] in the integral representation (IR) into the density functional theory (DFT) framework. In particular, we…
Van der Waals heterostructures comprise a new class of artificial materials formed by stacking atomically-thin planar crystals. Here, we demonstrate band structure engineering of a van der Waals heterostructure composed of a monolayer…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…