相关论文: Electronic correlations in dense iron: from modera…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT).…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core…
We have studied the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) phases of Fe alloyed with 25 at. % of Ni at Earth's core conditions using an ab initio local density approximation + dynamical…
We have investigated the electron correlation effect on the electronic structures and transport properties of the iron-based superconductors using the density functional theory (DFT) and dynamical mean field theory (DMFT). By considering…
Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron…
The electronic state and transport properties of hot dense iron are of the utmost importance to geophysics. Combining the density functional and dynamical mean field theories we study the impact of electron correlations on electrical and…
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.…
In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic…
We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation…
The effects of electron-electron correlations on the low-energy electronic structure and their relationship with unconventional superconductivity are central aspects in the research on the iron-based pnictide superconductors. Here we use…
Iron-based superconductors offer an ideal platform for studying topological superconductivity and Majorana fermions. In this paper, we carry out a comprehensive study of the band topology and topological surface states of a number of…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
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…