Related papers: Hund's metallicity and orbital-selective Mott loca…
We study magnetic properties of CrO$_2$ within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. We consider the 3-orbital (per Cr site) model, containing only $t_{2g}$ states, the…
A paradigmatic case of multi-band Mott physics including spin-orbit and Hund's coupling is realised in Ca$_2$RuO$_4$. Progress in understanding the nature of this Mott insulating phase has been impeded by the lack of knowledge about the…
Hund's metallicity in 3$d$ transition metal oxides constitutes a rare class of compounds, since they have been long understood considering the dominance of Hubbard $U$. $\mathrm{LiV_2O_4}$\& $\mathrm{Sr_2CoO_4}$ belong to this rare class of…
We present electronic structure calculations in combination with local and non-local many-body correlation effects for the half-metallic ferromagnet CrO$_2$. Finite-temperature Dynamical Mean Field Theory results show the existence of…
We characterize the low-energy physics of the two-orbital Hubbard model in the orbital-selective Mott phase, in which one band is metallic and the other insulating. Using dynamical mean-field theory with the numerical renormalization group…
We deduce a model relevant for the description of the ferromagnetic half-metal Chromium dioxide ($CrO_{2}$), widely used in magnetic recording technology. The model describes the effect of dynamical, local orbital correlations arising from…
Rubidium superoxide, RbO_2, is a rare example of a solid with partially-filled electronic p states, which allows to study the interplay of spin and orbital order and other effects of strong electronic correlations in a material that is…
The orbital character, orientation, and magnetic polarization of the O 2$p$ unoccupied states near the Fermi level ($E_F$) in CrO$_2$ was determined using polarization-dependent X-ray absorption spectroscopy (XAS) and X-ray magnetic…
Local Spin Density Approximation (LSDA) is used to calculate the energy bands of both the ferromagnetic and paramagnetic phases of metallic CrO_2. The Fermi level lies in a peak in the paramagnetic density of states, and the ferromagnetic…
LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…
Motivated by a collection of experimental results indicating the strongly correlated nature of the ferromagnetic metallic state of $CrO_{2}$, we present results based on a combination of the actual bandstructure [3] with dynamical…
It has been a great challenge to explore many-body effects in heavy fermion systems with $ab$-$initio$ approaches. We computed the electronic structure of UTe$_{2}$ without purposive judgements, such as intentional selection of on-site…
CrI3 is a two-dimensional ferromagnetic van der Waals material with a charge gap of 1.1-1.2 eV. In this study, the electronic structure and magnetism of CrI3 are investigated by using density functional theory and dynamical mean-field…
A stable polymorph of CrO$_2$ is predicted using PBE+U method. The porous material is isostructural with $\alpha-$MnO$_2$ making it the second transition metal oxide in sparse hollandite group of materials. However, unlike the…
With density functional theory plus dynamical mean-field theory, we study the influence of Hund's coupling on the nature of electronic correlations in $\mathrm{Sr_2CoO_4}$. Our results suggest strong signatures of Hund's metal physics in…
We report a quantum phase transition between orbital-selective Mott states, with different localized orbitals, in a Hund's metals model. Using the density matrix renormalization group, the phase diagram is constructed varying the electronic…
Hund's metal is one kind of correlated metal, in which the electronic correlation is strongly influenced by the Hund's interaction. At high temperatures, while the charge and orbital degrees of freedom are quenched, the spin degrees of…
The heavy fermion state with Kondo-hybridization (KH), usually manifested in f-electron systems with lanthanide or actinide elements, was recently discovered in several 3d transition metal compounds without f-electrons. However, KH has not…
There has been a long-standing debate on the coexistence between itinerant electrons and localized spins in the PdCrO$_2$ delafossite. By means of the charge self-consistent combination of density functional theory and dynamical mean-field…
By means of density functional theory plus dynamical mean-field theory (DFT+DMFT), we investigate the correlated electronic structures of La$_3$Ni$_2$O$_7$ under high pressure. Our calculations show that La$_3$Ni$_2$O$_7$ is a multi-orbital…