Related papers: Electron counting in solids: oxidation states, par…
We apply the Dynamical Mean Field Theory to the problem of charge ordering. In the normal state as well as in the Charge Ordered (CO) state the existence of polarons, i.e. electrons strongly coupled to local lattice deformation, is…
A Thomas-Fermi model of a spherical shell of positive charge is investigated, under various boundary conditions. The electron distribution and the ionization charge are given particular attention.
We argue that Ti4+ is not a realistic description of Ti in TiO2.
The nature of the bonding in Li$_3$AlH$_6$ has been re-examined with additional analyses using density-functional calculations. From partial density of states, charge density distribution, charge transfer, electron localization function,…
A simple method for determining the thermal component of the EOS of solids under high pressure is proposed.Application to the interior of the Earth gives results in agreement with recent geophysical data.
Resonances, which are also described as autoionizing or quasi-bound states, play an important role in the scattering of atoms and ions with electrons. The current article is an overview of the main methods, including a recently-proposed…
The ability to partially oxidize methane at low temperatures and pressures would have important environmental and economic applications. Although methane oxidation on gold nanoparticles has been observed experimentally, our density…
Starting from a weak gauge principle we give a new and critical revision of the argument leading to charge quantization on arbitrary spacetimes. The main differences of our approach with respect to previous works appear on spacetimes with…
New, approximate, two-electron wavefunctions are introduced for the two-electron atoms (cations), which account remarkably well for the ground-state energies and the lowest-excxited states (where available). A new scheme of electronic…
Faraday's experiment measures -- within a modern view -- the charge adiabatically transported over a macroscopic distance by a given nuclear species in insulating liquids: the reason why it is integer is deeply rooted in topology. Whole…
In a recent arXiv preprint we proposed a statistical approach to the quantal effects in nucleation rate, addressed particularly to solid state physics. We now turn to transient nucleation rates incorporating either classical or quantal…
Charge state distributions of various projectile ions passing through thin carbon foils have been studied in the energy range of 0.7-3.0 MeV/u using x-ray spectroscopy. This technique is found to be appropriate to segregate the charge state…
In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of…
We analyse charge inversion in colloidal systems at zero temperature using stability concepts, and connect this to the classical Thomson problem of arranging electrons on sphere. We show that for a finite microion charge, the globally…
The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO$_3$ and La$_2$Ce$_2$O$_7$, using our previously presented method for calculating Hirshfeld-I charges…
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values…
The K-orbital electron capture in ions with one or two electrons is analized for a general allowed nuclear transition. For ionic hyperfine states the angular neutrino distribution and the electron capture rate are given in terms of nuclear…
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…
For both molecules and periodic solids, the ionic dynamical charge tensors which govern the infrared activity are known to obey a dynamical neutrality condition. This condition enforces their sum to vanish (over the whole finite system, or…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…