Related papers: Structural relaxation due to electronic correlatio…
Large electron-electron Coulomb-interactions in correlated systems can lead to a periodic arrangement of localized electrons, the so called "charge-order". The latter is here proposed as a driving force behind ferroelectricity in iron…
In this paper we consider the equilibrium problem in the relaxed linear model of micromorphic elastic materials. The basic kinematical fields of this extended continuum model are the displacement $u\in \mathbb{R}^3$ and the non-symmetric…
The complex electronic structure of metallic ferromagnets is determined by a balance between exchange interaction, electron hopping leading to band formation, and local Coulomb repulsion. The interplay between the respective terms of the…
The electronic structures of the ferromagnetic superconductors $\mathrm{UGe}_2$ and $\mathrm{UCoGe}$ in the paramagnetic phase were studied by angle-resolved photoelectron spectroscopy using soft X-rays ($h\nu =400-500$). The quasi-particle…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
The non-equilibrium dynamics of electrons is of a great experimental and theoretical value providing important microscopic parameters of the Coulomb and electron-phonon interactions in metals and other cold plasmas. Because of the…
We study acoustic-phonon-induced relaxation of charge excitations in single and tunnel-coupled quantum dots containing few confined interacting electrons. The Full Configuration Interaction approach is used to account for the…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
This article summarizes recent work on the many-body (beyond density functional theory) electronic structure of layered rare-earth nickelates, both in the context of the materials themselves and in comparison to the high-temperature…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
A key to understand how electrons behave in crystalline solids is the band structure that connects the energy of electron waves to their wavenumber (k). Even in the phase of matter with only short-range order (liquid or amorphous solid),…
Ca$_{3}$Ru$_{2}$O$_{7}$ is a fascinating material that displays physical properties governed by spin-orbit interactions and structural distortions, showing a wide range of remarkable electronic phenomena. Here, we present a…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…
A systematic density functional theory (DFT)+U study is conducted to investigate the electron correlation and spin-orbit coupling (SOC) effects in US3 and USe3. Our calculations reveal that inclusion of the U term is essential to get energy…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Information processing devices operating in the quantum mechanical regime strongly rely on the quantum coherence of charge carriers. Studies of electronic dephasing in conventional metallic and semiconductor systems have not only paved the…
In previous papers we showed that a division of the f-shell into two subsystems gives a better understanding of cohesive properties as well the general behavior of lanthanide systems. In this paper we present numerical computations using…