相关论文: Correspondence on "Electronic correlations in the …

The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…

Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…

Drude weight ($D$) is a useful measure to distinguish a metal from an insulator. However, $D$ has not been justifiably estimated by the variation theory for long, since Millis and Coppersmith [Phys. Rev. B 43 (1991) 13770] pointed out that…

Motivated by recent structural data questioning the adequacy of the charge order (CO)/disorder picture for the Verwey transition (at T=T_V) in magnetite, we re-investigate this issue within a new theoretical picture. Using the…

New insights into the microscopic origin of itinerant ferromagnetism were recently gained from investigations of electronic lattice models within dynamical mean-field theory (DMFT). In particular, it is now established that even in the…

Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to…

Flatband systems form a new class of materials that challenge the conventional wisdom of transport. The intrinsically strong electronic correlations combined with the vanishing kinetic energy scale suggest a sensitive dependence of…

We investigate the role of electron correlation and disorder on the electronic structure of layered nickelate (La$_{0.5}$Sr$_{0.5}$)$_2$NiO$_4$ using core level and valence band photoemission spectroscopy in conjunction with density…

By employing a combined method of density functional theory and dynamical mean field theory (DFT+DMFT) we investigate the effect of electronic correlations on the magnetic and superconducting properties of the iron-based parent compound…

The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…

Within a quasiclassical transport theory for 2D electron system we analyze a recently observed effect of microwave rectification at the boundary between two 2D metals of different carrier densities. Nonlinear response is employed to explain…

We study the current discrepancy between the model-predicted and measured concentrations of Fe++ and Fe3+ in ionized nebulae. We calculate a set of photoionization models, updated with the atomic data relevant to the problem, and compare…

The Drude weight of the Hubbard model on the two-dimensional square lattice is studied by the exact diagonalizations applied to clusters up to 20 sites. We carefully examine finite-size effects by consideration of the appropriate shapes of…

Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…

Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

We present an ab-initio study of Ru substitution in two different compounds, BaFe2As2 and LaFeAsO, pure and F-doped. Despite the many similarities among them, Ru substitution has very different effects on these compounds. By means of an…

A many-electron conducting system undergoes free acceleration in response to a macroscopic field. The Drude weight $D$---also called charge stiffness---measures the adiabatic (inverse) inertia of the electrons; the $D$ formal expression…

Using first-principles calculations, we systematically investigate the spin contributions to the inverse Faraday effect (IFE) in transition metals. The IFE depends on the d-electron filling and asymmetry between excited electron and hole…

The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…