Related papers: Dynamical screening in SrVO$_3$: Inelastic x-ray s…
The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…
The cubic perovskite SrVO$_3$ is generally considered to be a prototype strongly correlated metal with a characteristic three-peak structure of the $d$-electron spectral function, featuring a renormalized quasiparticle band in between…
By means of Dynamical Mean-Field Theory we investigate the spin response function of a model for correlated materials with d- or f-electrons hybridized with more delocalized ligand orbitals. We point out the existence of two different…
Oxide heterostructures and superlattices have attracted a great deal of attention in recent years owing to the rich exotic properties encountered at their interfaces. We focus on the potential of tunable correlated oxides by investigating…
We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but not on the…
Calculations of L-shell x-ray absorption in transition metals are shown to be sensitive to screening, both of the x-ray field and the photoelectron-core hole interaction. This screening is calculated using a generalization of the time…
We present the first application of a recently proposed electronic-structure scheme to transition metal oxides: screened exchange dynamical mean-field theory includes non-local exchange beyond the local density approximation and dynamical…
We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of 3d transition metals. For small wave vectors, a plasmon peak is…
An application of resonant inelastic x-ray scattering technique for studying of optical scale excitations in electron-correlated materials is discussed. Examples are given including data obtained for 3d transition metal, lanthanide, and…
We present an efficient method for incorporating the dynamical effects of the screening of the Hubbard U by electronic degrees of freedom in the solid into the single site dynamical mean field approximation. The formalism is illustrated by…
We present ab initio time-dependent-density-functional calculations and non-resonant inelastic x-ray scattering measurements of the dynamical structure factor of rutile TiO2. Our calculations are in good agreement with experiment and prove…
We present the first dynamical implementation of the combined GW and dynamical mean field scheme ("GW+DMFT") for first principles calculations of the electronic properties of correlated materials. The application to the ternary transition…
We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO$_3$ - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations.…
We present results of ab initio theoretical investigations of the excitation spectra of correlated electrons in metals (Al, K, and Li) and their interplay with inelastic scattering experiments. We resolve various anomalies contained in the…
We employ the combination of the density functional and the dynamical mean-field theory (LDA+DMFT) to investigate the electronic structure and magnetic properties of SrCoO3, monocrystal of which were prepared recently. Our calculations lead…
We present parameter-free LDA+DMFT results for the many-particle density of states of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but em not on the verge of a metal-insulator transition. In…
We present a computational study of $L$-edge resonant inelastic x-ray scattering (RIXS) in correlated 3$d$ transition-metal oxides using an $ab$ $initio$ method based on local density approximation + dynamical mean-field theory (DMFT). The…
The dynamical structure factor (S(Q,E)) of vitreous silica has been measured by Inelastic X-ray Scattering varying the exchanged wavevector (Q) at fixed exchanged energy (E) - an experimental procedure that, contrary to the usual one at…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…