相关论文: Screening of magnetic moments in PuAm alloy : LDA+…

A combination of Density Functional Theory and the Dynamical Mean Field theory (DMFT) is used to calculate the magnetic susceptibility, heat capacity, and the temperature dependence of the valence band photoemission spectra. The…

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…

The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…

The competition between Kondo screening and indirect magnetic exchange is studied for a system with geometrical frustration using dynamical mean-field theory (DMFT). We systematically scan the weak- to strong-coupling regime of the periodic…

We consider electronic and magnetic properties of chromium, a well-known itinerant antiferromagnet, by a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). We find that electronic correlation effects in…

The correlated Kondo insulator state of the plutonium monochalcogenides is investigated using the dynamical mean field theory (DMFT) and the local density approximation +U (LDA+U). The DMFT-dynamical fluctuations lead to a correlated…

The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…

Effects of alloying on the electronic and magnetic properties of Mn$_{x}$Co$_{y}$ ($x+y$=$n$=2-5; $x$=0-$n$) and Mn$_2$Co$_{11}$ nanoalloy clusters are investigated using the density functional theory (DFT). Unlike the bulk alloy, the…

Many theories published in the last decade propose that either ordered or disordered local moments are present in elemental plutonium at low temperatures. We present new experimental data and review previous experimental results. None of…

The emerging and screening of local magnetic moments in solids has been investigated for more than 60 years. Local vacancies as in graphene or in Heavy Fermions can induce decoupled bound states that lead to the formation of local moments.…

Defect-induced magnetic moments are at the center of the research effort on spintronic applications of graphene. Here we study the problem of a nonmagnetic impurity in graphene with a new theoretical method, inhomogeneous cluster dynamical…

The crossover between a free magnetic moment phase and a Kondo phase in low dimensional disordered metals with dilute magnetic impurities is studied. We perform a finite size scaling analysis of the distribution of the Kondo temperature as…

We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…

We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of…

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 LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…

Based on its condensed-matter properties, crystal structure, and metallurgy, which includes a phase diagram with six allotropic phases, plutonium is one of the most complicated pure elements in its solid state. Its anomalous properties,…

Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…

Pseudogap physics in strongly correlated systems is essentially scale dependent. We generalize the dynamical mean field theory (DMFT) by including into the DMFT equations dependence on correlation length of pseudogap fluctuations via…

We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…