Related papers: Hybrid functional calculations of the Al impurity …
We present a detailed study of the structural, electronic, magnetic and ferroelectric properties of prototypical \textit{proper} and \textit{improper} multiferroic (MF) systems such as BiFeO$_{3}$ and orthorhombic HoMnO$_{3}$, respectively,…
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our…
A computational study of the Electron Paramagnetic Resonance (EPR) $g$-tensors and hyperfine tensors of Li and Ga vacancies in LiGaO$_2$ is presented. Density Functinal Theory (DFT) calculations are carried out of the Ga and Li vacancies…
Spin-polarized density functional calculations, magnetization, and neutron diffraction measurements are carried out to investigate the magnetic exchange interactions and strong correlation effects in Yb substituted inverse spinel nickel…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
The effect of a magnetic (S=1/2) impurity coupled to a 2D system of correlated electrons (described by the t--J model) is studied by exact diagonalisations. It is found that, if the exchange coupling of the impurity with the neighboring…
We employ magnetocapacitance and far-infrared spectroscopy techniques to study the spectrum of the double-layer electron system in a parabolic quantum well with a narrow tunnel barrier in the centre. For gate-bias-controlled asymmetric…
The study of the hyperfine anomaly of neutron rich nuclei, in particular, neutron halo nuclei, can give a very specific and unique way to measure their neutron distribution and confirm a halo structure. The hyperfine structure anomaly in…
The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
The isolated substitutional gold impurity in bulk silicon is studied in detail using electronic structure calculations based on density-functional theory. The defect system is found to be a non-spin-polarized negative-U centre, thus…
Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…
When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled $k$ points in reciprocal space. In this…
The energy positions of frontier orbitals in organic electronic materials are often studied experimentally by (inverse) photoemission spectroscopy and theoretically within density functional theory. However, standard exchange-correlation…
Most torsional barriers are predicted to high accuracy (about 1kJ/mol) by standard semilocal functionals, but a small subset has been found to have much larger errors. We create a database of almost 300 carbon-carbon torsional barriers,…
Using a tight-binding Hamiltonian for phosphorene, we have calculated the real part of the polarizability and the corresponding dielectric function, Re$[\epsilon(\textbf{q},\omega)]$, at zero temperature (T = 0) with free carrier density…
We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels and hyperfine tensors of the…
A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids. The exchange-correlation…
We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand…