Related papers: Internal consistency of multi-tier $GW$+EDMFT
A detailed microscopic and quantitative description of the electronic and magnetic properties of Gd$^{3+}$-doped YCo$_{2}$Zn$_{20}$ single crystals (Y$_{1-x}$Gd$_{x}$Co$_{2}$Zn$_{20}$: (0.002 $\lesssim x \leq $ 1.00) is reported through a…
Chalcogenide perovskites have emerged as non-toxic and stable photovoltaic materials, acting as an alternative to lead halide hybrid perovskites having similar optoelectronic properties. In the present work, we report the electronic and…
Work in progress is reported on a particularly interesting gauge theory with a fermion doublet in the two-index symmetric (sextet) representation of the SU(3) color gauge group. Extending previous studies we outline our strategy as we…
Transition-metal perovskite oxides exhibit moderately correlated metallic phases, several of which exhibit a $T^2$ resistivity scaling up to temperatures far exceeding the regime where Fermi-liquid electron-electron scattering is expected…
We use first-principles density functional theory (DFT) within the local density approx- imation (LDA) to ascertain the ground state structure of real and theoretical compounds with the formula ABS3 (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb,…
In theoretical studies of two-dimensional (2D) systems, the Mermin-Wagner theorem prevents continuous symmetry breaking at any finite temperature, thus forbidding a Landau phase transition at a critical temperature $T_c$. The difficulty…
Recent optical conductivity $\sigma(\omega)$ experiments have revealed an anomalous spectral distribution in the ferromagnetic phase of the perovskite system $La_{1-x}Sr_xMnO_3$. Using finite temperature diagonalization techniques we…
We investigated the electronic structures of the perovskite-type 4$d$ transition metal oxides Sr$M$O$_3$ ($M$ = Zr, Mo, Ru, and Rh) using their optical conductivity spectra $\sigma (\omega)$. The interband transitions in $\sigma (\omega)$…
We study the antiferrodistortive instability and its interaction with ferroelectricity in cubic perovskite compounds. Our first-principles calculations show that coexistence of both instabilities is very common. We develop a…
Former results for a Tight-Binding (TB) model of CuO planes in La2CuO4 are reinterpreted here to underline their wider implications. It is noted that physical systems being appropriately described by the TB model can exhibit the main…
We study topological properties of density wave states with broken translational symmetry in two-dimensional multi-orbital systems with a particular focus on t$_{2g}$ orbitals in square lattice. Due to distinct symmetry properties of…
Technological progress in material synthesis, as well as artificial realization of condensed matter scenarios via ultra-cold atomic gases in optical lattices or epitaxial growth of thin films, is opening the gate to investigate a plethora…
By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…
The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean-field theory was conceived. This framework allows access to…
High-entropy oxides (HEOs) are a new class of materials that are promising for a wide range of applications. Designing HEOs needs to consider both geometric compatibility and electrical equilibrium. However, there is currently no available…
A scheme is proposed to construct integer and fractional topological quantum states of fermions in two spatial dimensions. We devise models for such states by coupling wires of non-chiral Luttinger liquids of electrons, that are arranged in…
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…
We calculate, via spin density functional theory (SDFT) and exact diagonalization, the eigenstates for electrons in a variety of external potentials, including double and triple dots. The SDFT calculations employ realistic wafer profiles…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
Permeability and heat transport through building materials ultimately dictates their insulatory performance over a buildings service lifetime. Experiments combining XCT with numerical modelling are an accepted method of studying pore scale…