Related papers: Dynamical Mean-Field Theory for Molecular Electron…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
The electronic structure of Co/Cu(001) and Fe/Cr(001) magnetic multilayers has been investigated within the local density approximation combined with dynamical mean field theory. Our calculation shows enhanced density of states at the Fermi…
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly…
With the goal to elucidate the nature of spin-dependent electronic transport in ferromagnetic atomic contacts, we present here a combined experimental and theoretical study of the conductance and shot noise of metallic atomic contacts made…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
Motivated by the newly discovered Co-based superconductor Na2CoSe2O, we performed systematic calculations of its electronic band structures using the density functional theory (DFT) plus the dynamical mean-field theory (DMFT) approaches.…
We present a combined density functional theory (DFT), one-step model of photoemission, and soft x-ray angle-resolved photoemission spectroscopy (SX-ARPES) study of the electronic structure of the quaternary borocarbide superconductor…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
The response to an electric field (DC and AC) of electronic systems in which the Fermi "surface" consists of a number of 3D Weyl points (such as some pyrochlore iridates) exhibits a peculiar combination of characteristics usually associated…
The dynamical mean field method is used to calculate the frequency and temperature dependent conductivity of dilute magnetic semiconductors. Characteristic qualitative features are found distinguishing weak, intermediate, and strong…
Understanding the electron dynamics and transport in metallic and semiconductor nanostructures -- such as metallic nanoparticles, thin films, quantum wells and quantum dots -- represents a considerable challenge for today's condensed matter…
This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
A wide range of unconventional transport phenomena have recently been observed in single-crystal delafossite metals. Here, we present a theoretical framework to elucidate electron transport using a combination of first-principles…
The modern semilocal exchange potential is an accurate and efficient approximation to the exact exchange potential of density functional theory. We tried to combine it with the dynamical mean-field theory to derive a new first-principles…
Oxide heterostructures are versatile platforms with which to research and create novel functional nanostructures. We successfully develop one-dimensional (1D) quantum-wire devices using quantum point contacts on MgZnO/ZnO heterostructures…
Iron, cobalt and nickel are archetypal ferromagnetic metals. In bulk, electronic conduction in these materials takes place mainly through the $s$ and $p$ electrons, whereas the magnetic moments are mostly in the narrow $d$-electron bands,…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…