Related papers: Optical properties of monoclinic HfO2 studied by f…
The minimal ingredients to explain the essential physics of layered copper-oxide (cuprates= materials remains heavily debated. Effective low energy single-band models of the copper-oxygen orbitals are widely used because there exists no…
We study holographically non-local observables in field theories at finite temperature and in the large $d$ limit. These include the Wilson loop, the entanglement entropy, as well as an extension to various dual extremal surfaces of…
Simultaneous occurrence of the Mott and band gap in correlated semiconductors results in a complex optical response with the nature of the absorption edge difficult to resolve both experimentally and theoretically. Here, we combine a…
Using full-potential density functional calculations within local density approximation (LDA), we found mechanically tunable band-gap in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure, by simulated application of in-plane…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
We study the prototype 5d pyrochlore iridate Y2Ir2O7 from first principles using the local density approximation and dynamical mean-field theory (LDA+DMFT). We map out the phase diagram in the space of temperature, onsite Coulomb repulsion…
Wrinkles and nanobubbles are an integral and often unavoidable part of integrating 2D van der Waals semiconductors into actual device architectures. Despite their ubiquitous nature, quantitative correlation between such spatially…
Layered transition metal dichalcogenides (TMDs) offer many attractive features for next-generation low-dimensional device geometries. Due to the practical and fabrication challenges related to in situ methods, the atomistic dynamics that…
The possibility of spatially resolving the optical properties of atomically thin materials is especially appealing as they can be modulated at the micro- and nanoscale by reducing their thickness, changing the doping level or applying a…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
At low densities, electrons confined to two dimensions in a delta-doped heterostructure can arrange themselves into self-consistent droplets due to disorder and screening effects. We use this observation to show that at low temperatures,…
We study single-photon ionization of aligned H$_2^+$ in low-intensity near-circular laser fields with lower photon energy numerically and analytically. The photoelectron momentum distribution (PMD) within the laser polarization plane,…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
We introduce Coulomb interactions in the holographic description of strongly interacting systems, by performing a (current-current) double-trace deformation of the boundary theory. In the theory dual to a Reissner-Nordstr\"om background,…
Motivated by recent experiments on radiative recombination of two-dimensional electrons in acceptor doped GaAs-AlGaAs heterojunctions as well as the success of a harmonic solid model in describing tunneling between two-dimensional electron…
We study the Cu and O spectral density of states and the optical conductivity of CuO_2 planes using an effective generalized one-band Hubbard model derived from the extended three-band Hubbard model. We solve exactly a square cluster of 10…
We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…
We have investigated the structure of Co$_2$CO$_3$(OH)$_2$ using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. We consider…
The optical conductivity of the one-band Hubbard model is calculated using the 'Dynamical Cluster Approximation' implementation of dynamical mean field theory for parameters appropriate to high temperature copper-oxide superconductors. The…