Related papers: Orbital Kondo Effect in $CrO_{2}$: A LSDA+DMFT Stu…
Motivated by the recent optical and photoemission measurements on half-metallic ferromagnetic three-dimensional manganites, we combine a tight-binding fit of the one-particle bandstructure with the dynamical mean-field theory, which treats…
Many of the fascinating and unconventional properties of several transition-metal compounds with partially filled d-shells are due to strong electronic correlations. While local correlations are in principle treated exactly within the frame…
Based on the analysis of a two-orbital Hubbard model within a mean-field approach, we propose a mechanism for an orbital selective phase transition (OSPT) where coexistence of localized and itinerant electrons can be realized. We show that…
We define a general strategy for finding new heavy-fermionic materials without rare-earth elements: doping a Hund metal with pronounced orbital-selective correlations towards half-filling. We argue that in general band structures a possible…
We have implemented the $GW$+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. Employing the interaction values obtained from the locally unscreened random phase approximation (RPA), we compare…
The electronic properties of paramagnetic V_2O_3 are investigated by the ab-initio computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses numerically…
The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…
We use dynamical mean-field theory to study how electronic transport in multi-orbital metals is influenced by correlated (nominally) empty orbitals that are in proximity to the Fermi level. Specifically, we study 2 + 1 orbital and 3 + 2…
We compare different approximation schemes for investigating ferromagnetism in the periodic Anderson model. The use of several approximations allows for a detailed analysis of the implications of the respective methods, and also of the…
Moir\'e structures, along with line-graph-based $d$-electron systems, represent a setting to realize flat bands. One form of the associated strong correlation physics is the Kondo effect. Here, we address the recently observed Kondo-driven…
To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT)…
The low energy region of certain transition metal compounds reveals dramatic correlation effects between electrons, which can be studied by photoelectron spectroscopy. Theoretical investigations are often based on multi-orbital impurity…
The magnetic ground states of $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ with $R=$ Pr, Gd, Ho, and Er, as well as $A=$ Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT).…
We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a…
Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…
A detailed theoretical study on the electronic structure and magnetic properties of half-metallic ferromagnet CrO$_2$ was carried out by means of relativistic full-potential linear muffin-tin orbital method within the generalized gradient…
The nondegenerate two-orbital Hubbard model is studied within the dynamic mean-field theory to reveal the influence of two important factors, i.e. crystal field splitting and interorbital hopping, on orbital selective Mott transition (OSMT)…
We present a systematical theoretical study on the transport properties of an archetypal family of Hund's metals, Sr$_2$RuO$_4$,Sr$_3$Ru$_2$O$_7$, SrRuO$_3$ and CaRuO$_3$, within the combination of first principles density functional theory…
Using high-resolution spin-resolved photoemission spectroscopy, we observed a thermal spin depolarization to which all spin-polarized electrons contribute. Furthermore we observed a distinct minority spin state near the Fermi level and a…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…