相关论文: Connection between charge transfer and alloying co…
The non-equilibrium tunnel transport processes are considered in a square lattice of metallic nanogranules embedded into insulating host. Based on a simple model with three possible charging states (+,-, or 0) of a granule and three kinetic…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
The Fe-Cu intersite charge transfer and Fe charge disproportionation are interesting phenomena observed in some LnCu3Fe4O12 (Ln: Lanthanides) compounds containing light and heavy Ln atoms, respectively. We show that a change in the spin…
Liquid metal batteries (LMBs) are a promising grid-scale storage device however, the scalability of this technology and its electrochemical performance is limited by mass transport overpotentials. In this work, a numerical model of a…
Liquid metal batteries (LMBs) were recently proposed as cheap large scale energy storage. Such devices are urgently required for balancing highly fluctuating renewable energy sources. During discharge, intermetallic phases tend to form in…
Electrons floating on the surface of liquid helium are possible spin-qubits for quantum information processing. Varying electric potentials are not expected to modify spin states, which allows their transport on helium using a…
Direct evidence of the $\alpha$-cluster manifestation in bound states has not been obtained yet, although a number of experimental studies were carried out to extract the information of the clustering. In particular in conventional analyses…
Electrochemical systems are important for a sustainable and defossilized energy system of the future. While accurate and precise, the corresponding electrochemical measurements, in which many reactions may occur simultaneously, often do not…
Iron-sulfur clusters conduct a wide variety of biochemical reactions that are conserved across all domains of life. The hyperfine structure of reactive ligands of these clusters can be studied experimentally and theoretically by means of…
Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…
We evaluate various analytical models for the electron-ion energy transfer and compare the results to data from molecular dynamics (MD) simulations. The models tested includes energy transfer via strong binary collisions, Landau-Spitzer…
Transport through molecular contacts with a sluggish intramolecular vibrational mode strongly coupled to excess charges is studied far from equilibrium. A Born-Oppenheimer approximation in steady state reveals voltage dependent energy…
Correlation computations on multiband Hubbard Hamiltonians are presented. It is shown why the proper degeneracy is of vital importance and that the atomic exchange interaction plays a particular role. The different methods are connected,…
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…
The time-dependent transition between a diabatic interaction potential in the entrance channel and an adiabatic potential during the fusion process is investigated within the two-center shell model. A large hindrance is obtained for the…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…
Logarithmic Conformal Field Theories (LCFT) play a key role, for instance, in the description of critical geometrical problems (percolation, self avoiding walks, etc.), or of critical points in several classes of disordered systems…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…