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Reproducing the electronic structure of AM$_4$X$_8$ lacunar spinels with a breathing pyrochlore lattice is a great theoretical challenge due to the interplay of various factors. The character of the M$_4$X$_4$ cluster orbitals is critically…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
A crucial factor determining charge transport in organic semiconductors is the electronic coupling between the molecular constituents, which is heavily influenced by the relative arrangement of the molecules. This renders quinacridone, with…
We present ab initio perturbed ion calculations on the structures and relative stabilities of doubly charged [(NaCl)_m(Na)_2]2+ cluster ions. The obtained stabilities show excellent agreement with experimental abundances obtained from mass…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…
To resolve the controversial issue of the topological nature of the electronic structure of YbB$_{6}$, we have made a combined study using density functional theory (DFT) and angle resolved photoemission spectroscopy (ARPES). Accurate…
We report nonresonant inelastic x-ray scattering from the semi-core 5d levels of several actinide compounds. Dipole-forbidden, high-multipole features form a rich bound-state spectrum dependent on valence electron configuration and…
The local-density approximation combined with the dynamical mean-field theory (LDA+DMFT) is applied to the paramagnetic phase of light actinide dioxides: UO2, NpO2, and PuO2. The calculated band gaps and the valence-band electronic…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
The electronic orders appearing in condensed matter systems are originating from the precise arrangement of atoms constituting the crystal as well as their nature. This teneous relationship can lead to highly different phases in condensed…
To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal close-packed (hcp) yttrium, stable at ambient pressure and double hexagonal close-packed (dhcp)…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase…
In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of…
Many mixed ionic/electronic conductors (MIECs) applied in fuel cell electrodes can be considered as alloys between perovskite oxides and ordered oxygen vacancy compounds. For example, in the model MIEC (STF), low oxygen diffusion barrier…
Plasmonic nanostructures enable efficient light-to-energy conversion by concentrating optical energy into nanoscale volumes. A key mechanism in this process is chemical interface damping (CID), where surface plasmons are damped by adsorbed…
Removing electrons from the CuO2 plane of cuprates alters the electronic correlations sufficiently to produce high-temperature superconductivity. Associated with these changes are spectral weight transfers from the high energy states of the…
The electronic structure inhomogeneities in Co, Ni, and Cr doped BaFe2As2 122 single crystals are compared using scanning tunneling microscopy/spectroscopy (STM/S) at the nanoscale within three bulk property regions in the phase diagram: a…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…