Related papers: Ab initio wavefunction based methods for excited s…
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…
The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…
Band alignment between solids is a crucial issue in condensed matter physics and electronic devices. Although the XPS method has been used as a routine method for determination of the band alignment, the theoretical calculations by copying…
We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…
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…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
By applying an unrestricted Hartree-Fock and a Random Phase approximations to a multiband Peierls-Hubbard Hamiltonian, we study the phonon mode structure in models of transition metal oxides in the presence of intrinsic nanoscale…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
We theoretically study electronic states in graded-gap junctions of IV-VI compounds with band inversion. Using a two-band model within the ${\bf k}\cdot{\bf p}$ approximation and assuming that the gap and the gap centre present linear…
The evolution of the role of lattice vibrations in the formation of the pseudogap state in strongly correlated electron systems has been investigated concerning changes in the electron-phonon coupling parameters and the concentration of…
Motivated by the observation of polarization superlattices in twisted multilayers of hexagonal boron nitride ($h$-BN), we address the possibility of using these heterostructures for tailoring the properties of multilayer graphene by means…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…
Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…
We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxides, PO$_x$ with various oxygen concentrations $x$…
Realistic electronic-structure calculations for correlated Mott insulators are notoriously hard. Here we present an ab initio multiconfiguration scheme that adequately describes strong correlation effects involving Cu 3d and O 2p electrons…
Wavefunctions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach…
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…