相关论文: Negative charge transfer energy in correlated comp…
In this paper I discuss the electronic structure and properties of a specific, rather unconventional class of transition metal (TM) compounds, e.g. TM oxides, which formally have unusually high values of the oxidation state, or valence, of…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
We show that charge ordering (more precisely, two-sublattice bond disproportionation) in the rare earth nickelate perovskites is intimately related to a negative charge transfer energy. By adding an additional potential on the Ni d states…
We discuss the nature of charge transfer in molecular conductors upon connecting to two metallic contacts and imposing a voltage bias across them. The sign of the charge transfer (oxidation vs. reduction) depends on the position of the…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…
The ferroelectric polarization of perovskite oxides is much larger than implied by displacement of static ionic charges. We use an explicitly correlated scheme to investigate the phenomenon; charge transport is evaluated as a geometric…
Recently synthesized Rh-Ni trinuclear complexes hexacoordinated with sulfur ions, 3-aminopropanethiolate (apt) metalloligand [Ni{Rh(apt)$_{3}$}$_{2}$](NO$_{3}$)$_{n}$ ($n$ = 2, 3, 4), are found to be chemically interconvertible between the…
Modern energy applications, especially electric vehicles, demand high energy batteries. However, despite decades of intensive efforts, the highest energy density and commercially viable batteries are still based on LiCoO2, the very first…
Salt-in-ionic liquid electrolytes have attracted significant attention as potential electrolytes for next generation batteries largely due to their safety enhancements over typical organic electrolytes. However, recent experimental and…
Organic-inorganic lead halide perovskites containing a mixture of iodide and bromide anions consistently perform better in donor-acceptor heterojunction solar cells than the standard methylammonium lead triiodide material. This observation…
Organic charge-transfer complexes (CTCs) formed by strong electron acceptor and strong electron donor molecules are known to exhibit exotic effects such as superconductivity and charge density waves. We present a low-temperature scanning…
We consider resonant transmission through a finite-length quantum wire connected to leads via finite transparency junctions. The coherent electron transport is strongly modified by the Coulomb interaction. The low-temperature…
Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…
Transfer-ionization in fast collisions between a bare ion and an atom, in which one of the atomic electrons is captured by the ion whereas another one is emitted, crucially depends on dynamic electron-electron correlations. We show that in…
At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed…
Coulomb coupling between proximal layers in graphene heterostructures results in efficient energy transfer between the layers. We predict that, in the presence of correlated density inhomogeneities in the layers, vertical energy transfer…
Room-temperature Coulomb blockade of charge transport through composite nanostructures containing organic inter-links has recently been observed. A pronounced charging effect in combination with the softness of the molecular links implies…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
Low-energy inelastic collisions with neutral hydrogen atoms are important processes in stellar atmospheres, and a persistent source of uncertainty in non-LTE modelling of stellar spectra. We have calculated and studied excitation and charge…