相关论文: Rigorous definition of oxidation states of ions in…
Charge ordering (CO) is a phenomenon in which electrons in solids crystallize into a periodic pattern of charge-rich and charge-poor sites owing to strong electron correlations. This usually results in long-range order. In geometrically…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important…
In this paper the distribution of charged particles is constructed under the approximation of ambipolar diffusion. The results of mathematical modelling in two-dimensional case taking into account the velocities of the system are presented.
Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168,000 crystallographic reports to find an optimal allocation of oxidation states to each element. In doing so we uncover discrepancies…
Ferroelectric thin films under epitaxial strain exhibit a variety of vortex-like topological polarization textures. To analyze them, we build on the Ginzburg-Landau-Devonshire framework and extend the previously introduced soft-domain…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
Classical definition of degree of polarization is expressed in quantum domain by replacing intensities through quantum mechanical average values of relevant number operators and is viewed as first generalization of Intensity. This…
We propose a continuous variable quantum state tomography protocol of electrons which result from the ionization of atoms or molecules by the absorption of extreme ultraviolet light pulses. Our protocol is benchmarked against a direct…
A method for the generation of ultrarelativistic electron beams with high spin polarization is put forward, where a tightly-focused linearly-polarized ultraintense laser pulse interacts with a nonprepolarized transverse-size-tailored solid…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
The problem of the one dimensional electro-diffusion of ions in a strong binary electrolyte is considered. In such a system the solute dissociates completely into two species of ions with unlike charges. The mathematical description…
The interplay between electrochemical surface charges and bulk ferroelectricity in thin films gives rise to a continuum of coupled ferro-ionic states. These states are exquisitely sensitive to chemical and electric conditions at the…
We present an entanglement concentration protocol for electrons based on their spins and their charges. The combination of an electronic polarizing beam splitter and a charge detector functions as a parity check device for two electrons,…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
Spatial localization of the electrons of an atom or molecule is studied in models of non-relativistic matter coupled to quantized radiation. We give two definitions of the ionization threshold. One in terms of spectral data of cluster…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
In this work, we analytically investigate a multi-component system for describing phase separation and damage processes in solids. The model consists of a parabolic diffusion equation of fourth order for the concentration coupled with an…