相关论文: Dynamical correlation enhanced orbital magnetizati…
The electronic ground state of Ca3LiOsO6 was recently considered within an intermediate coupling regime that revealed J=3/2 spin-orbit entangled magnetic moments. Through inelastic neutron scattering and density functional theory we…
Despite belonging to a well-studied family of transition metal trihalides, VI_3 has received significant attention only recently. As a hard ferromagnetic van der Waals compound with a large coercivity, it attracted much attention because of…
We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed novel method for nanoscopic materials that combines density functional calculations with…
Density functional electronic structure studies of tetragonal PbVO$_3$ are reported. The results show a an important role for both Pb 6$p$ - O 2$p$ and V $d$ - O $p$ bonding, with an interplay between these. This is discussed in relation to…
Chromium triiodide is an intrinsically magnetic van der Waals material down to the single-layer limit. Here, we provide a first-principles description of finite-temperature magnetic and spectral properties of monolayer (ML) CrI$_3$ based on…
Spin correlations in metallic and insulating phases of $V_2O_3$ and its derivatives are investigated using magnetic neutron scattering. Metallic samples have incommensurate spin correlations varying little with hole doping. Paramagnetic…
We review studies of the electromagnetic response of various classes of correlated electron materials including transition metal oxides, organic and molecular conductors, intermetallic compounds with $d$- and $f$-electrons as well as…
We extend the band theory of linear orbital magnetoelectric coupling to treat crystals under finite electric fields. Previous work established that the orbital magnetoelectric response of a generic insulator at zero field comprises three…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
An unexplored physical mechanism which produces a magnetoelectric effect in ferroelectric/ferromagnetic multilayers is studied based on first-principles calculations. Its origin is a change in bonding at the ferroelectric/ferromagnet…
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…
The correlated motion of electrons in the presence of strong orbital fluctuations and correlations is investigated with respect to magnetic couplings and excitations in an orbitally degenerate ferromagnet. Introduction of the orbital degree…
Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus…
The magnetic fields in heavy-ion collisions are important ingredients for many interesting phenomena, such as the Chiral Magnetic Effect, Chiral Magnetic Wave, the directed flow $v_1$ of $D^0$ mesons and the splitting of the spin…
Magnetoelectric coupling in insulating multiferroic materials is invaluable for both fundamental research and multifunctional device applications. However, material realization remains a significant challenge. We employ first-principles…
We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence…
Recent observation of $\sim$ 10 times higher critical temperature in FeSe monolayer compared with its bulk phase has drawn a great deal of attention because the electronic structure in the monolayer phase appears to be different than bulk…
Manipulating the orbital occupation of valence electrons via epitaxial strain in an effort to induce new functional properties requires considerations of how changes in the local bonding environment affect the band structure at the Fermi…
The transition from liquid metal to silicate rock in the cores of the terrestrial planets is likely to be accompanied by a gradient in the composition of the outer core liquid. The electrical conductivity of a volatile enriched liquid alloy…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…