Related papers: Temperature-dependent bandstructure of bulk EuO
The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap…
The bandstructure of the prototypical charge-transfer insulator NiO is computed by using a combination of an {\it ab initio} bandstructure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
Spectral ellipsometry studies of the optical functions, first observation of photoluminescence and low frequency dielectric permittivity investigations were performed in ferroelectric - multiferroic TbMnO3 single crystals. The main…
Electrons in solids have been conventionally classified as either band-like itinerant ones or atomic-like localized ones depending on their properties. For heavy Fermion (HF) compounds, however, the f electrons show both itinerant and…
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…
We report the temperature-dependent complex dielectric function of pristine bulk SrTiO$_3$ between 4.2 and 300 K within the energy range of 0.6-6.5 eV determined by spectroscopic ellipsometry. Fundamental indirect and direct band-gap…
Rutile CrO$_2$ is an important half-metallic ferromagnetic material, which is also widely used in magnetic recording. In an attempt to find the conditions, which lead to the increase the Curie temperature ($T_{\rm C}$), we study…
In situ Eu-doped {ZnCdO/ZnO}30 multilayer systems were grown on p-type Si-substrates and on quartz substrates by plasma-assisted molecular beam epitaxy. Various Eu concentrations in the samples were achieved by controlling temperature of…
A complex magnetic order of the multiferroic compound Co3TeO6 has been revealed by neutron powder diffraction studies on ceramics and crushed single crystals. The compound adopts a monoclinic structure (s.g. C2/c) in the studied temperature…
Since the discovery of high-Tc LaO_1-xF_xFeAs, and other such systems based on FeAs layers, several proposals have been made for the superconducting order parameter Delta_k, on both phenomenological and microscopic grounds. Here we discuss…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
We report Electron Paramagnetic Resonance measurements on single crystalline and powder samples of Nd_0.5Ca_0.5MnO_3 across the charge-ordering transition at T_co=240 K down to the antiferromagnetic ordering transition at T_N = 140 K. The…
We study the electronic band-structure and transport properties of a CuO2-plane within the three-band Hubbard model. The Dynamical Mean-Field Theory (DMFT) is used to solve the many particle problem. The calculations show that the optical…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…
Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…
We report two series of structures representing two types of $180^\circ$ ferroelectric domain walls in $\mathrm{HfO_2}$ and $\mathrm{ZrO_2}$. We model the domain structures with different width by density functional theory calculations. The…
An energy based stochastic model for temperature dependent anhysteretic magnetization curves of ferromagnetic materials is proposed and bench marked against experimental data. This is based on the calculation of macroscopic magnetic…
Based on the recently proposed band model, the electronic specific heat of moderately heavy electron compound YbAl$_3$ are investigated. The band term of the Hamiltonian consists of three parts; conduction electrons described by the nearly…
Despite important breakthroughs in the last decade, the calculation of temperature dependent properties of solids still remains a challenging task, especially in the vicinity of structural phase transitions. We show that the combination of…