Related papers: Electron localization : band-by-band decomposition…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
The localization properties of electrons moving in a plane perpendicular to a spatially-correlated static magnetic field of random amplitude and vanishing mean are investigated. We apply the method of level statistics to the eigenvalues and…
While highly successful, density functional theory is known to have limitations owing to its neglect of many-body electron-electron interactions. This neglect leads to errors in the single-particle energies, leading to underestimated band…
Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that \textit{ab initio }techniques developed in recent years can be exploited to…
We develop a quantum theory of electron confinement in metal nanofilms. The theory is used to compute the nonlinear response of the film to a static or low-frequency external electric field and to investigate the role of boundary conditions…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
Transition metal oxides have generated significant interest for their potential as catalysts for the oxygen evolution reaction (OER) in alkaline environments. Iron and nickel-based perovskite oxides have proven particularly promising, with…
Electron transport through disordered quasi one-dimensional quantum systems is studied. Decoherence is taken into account by a spatial distribution of virtual reservoirs, which represent local interactions of the conduction electrons with…
Two electrons move in a quasi one--dimensional wire under the influence of a short--range interaction. We restrict Hilbert space to those states where the two electrons are close to each other. Using supersymmetry, we present a complete…
The Rice-Sneddon model for BaBiO$_3$ is a nice model Hamiltonian for considering the properties of polarons and bipolarons in a three-dimensional oxide crystal. We use exact diagonalization methods on finite samples to study the stability…
Electron pairing is central to modern concepts of superconductivity, and provides a basis for the ubiquitous presence of h/2e in the theory and phenomenology. However, the lack of a consistent real-space picture of phonon-mediated pairing…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
We use our recently proposed microscopic modeling in the framework of linear response theory to investigate the complete phonon dispersion, the phonon density of states, certain phonon-induced electronic charge distributions and charge…
In this study, we perform a detailed investigation into the interplay between disorder-induced electron localization and long-range hopping amplitudes within the Selective Long-Range Tight-Binding Model (SLRTB). Through numerical…
Femto-/nanosecond pulse-induced, red and near-infrared absorption is studied in $\mathrm{LiNb}_{1-x}\mathrm{Ta}_{x}\mathrm{O}_3$ (LNT) solid solutions with the goal to probe the intrinsic defect structure via the formation, transport and…
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…