相关论文: Strong-correlation effects in Born effective charg…
We review studies of the electromagnetic response of various classes of correlated electron materials including transition metal oxides, organic and molecular conductors, intermetallic compounds with $d$- and $f$-electrons as well as…
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…
Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…
The Born effective charges of component atoms and phonon spectra of a tetrahedrally coordinated crystalline ice are calculated from the first principles method based on density functional theory within the generalized gradient approximation…
We use Molecular Dynamics simulations to study attractive interactions and the underlying ionic correlations between parallel like-charged rods in the absence of additional salt. For a generic bulk system of rods we identify a reduction of…
Experimental results on the metal-insulator transition and related phenomena in strongly interacting two-dimensional electron systems are discussed. Special attention is given to recent results for the strongly enhanced spin susceptibility,…
We study transport properties of a strongly correlated monoatomic chain coupled to metallic leads. Our system is described by tight binding Hubbard-like model in the limit of strong on-site electron-electron interactions in the wire. The…
Since the first realization of reversible charge doping in graphene via field-effect devices, it has become evident how the induction a gap could further enhance its potential for technological applications. Here we show that the gap…
Due to potential applications in nano- and opto-electronics, two-dimensional (2D) materials have attracted tremendous interest. Their thermal transport properties are closely related to the performance of 2D materials-based devices. Here,…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host/guest clathrate structure. This ferroelectric clathrate, with composition ScB$_3$C$_3$, exhibits high polarization…
A model for Metal-Ferroelectric-Metal structures with Schottky contacts is proposed. The model adapts the general theories of metal-semiconductor rectifying contacts for the particular case of metal-ferroelectric contact by introducing: the…
The electronic band structure of bulk ferromagnetic iron is explored by angle-resolved photoemission for electron correlation effects. Fermi surface cross-sections as well as band maps are contrasted with density functional calculations.…
The interaction of highly-charged ions with monolayers of graphene and MoS2 is theoretically investigated based on nonequilibrium Green Functions (NEGF). In a recent paper [Niggas et al., Phys. Rev. Lett. 129, 086802 (2022)] dramatic…
Interfering electrons in a mesoscopic ring are irradiated with both classical and nonclassical microwaves. The average intensity of the charges is calculated as a function of time and it is found that it depends on the nature of the…