相关论文: Formal Valence, $d$ Occupation, and Charge-Order T…
In this article, in addition to the characterization of geometrical state spaces for the passive states, an operational approach has been introduced to distinguish them on their charging capabilities of a quantum battery. Unlike the thermal…
We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader charge analysis. Our results are in agreement with previous…
We present the refinement of the crystal structure of charge-ordered LuFe2O4, based on single-crystal x-ray diffraction data. The arrangement of the different Fe-valence states, determined with bond-valence-sum analysis, corresponds to a…
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…
Charge order is a commonly observed phenomenon in strongly correlated materials. However, most theories are based on a repulsive inter-site Coulomb interaction in order to explain charge order. We here show that only due to local…
Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local organization. In particular, the existence of…
We investigate the frustrated magnetic interactions in cubic transition metal oxides with orbital degeneracy. The $e_g$ orbitals order easier and their ordering explains the $A$-type antiferromagnetic phase in KCuF$_3$ and LaMnO$_3$. In…
General properties of charge carrier transport in disordered organic materials are discussed. Spatial correlation between energies of transport sites determines the form of the drift mobility field dependence. Particular kind of spatial…
The third moments of conserved charges, the baryon and electric charge numbers, and energy, as well as their mixed moments, carry more information on the state around the QCD phase boundary than previously proposed fluctuation observables…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
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…
A theory is constructed for dense ionic solutions near charged planar walls that is valid for strong inter-ionic correlations. This theory predicts a fluctuation-induced, first-order transition and spontaneous charge density ordering at the…
Charge disproportionation transitions in complex oxides most commonly link high-temperature phases containing identical cations with the same oxidation state and crystallographic site, to low-temperature phases in which charge transfer…
Motivated by recent experimental evidence of charge order in the pseudogap phase of cuprates, we perform a variational analysis of charge-neutral, spin-singlet ordering in metals on the square lattice, using a wavefunction with double…
Charge fluctuations in the quasi-one-dimensional material Li0.9Mo6O17 are analyzed based on a multi orbital extended Hubbard model. A charge ordering transition induced by Coulomb repulsion is found with a charge ordering pattern different…
A mechanism for charge-ordered ferromagnetic phase in manganites is proposed. The mechanism is based on the double exchange in the presence of diagonal disorder. It is modeled by a combination of the Ising double-exchange and the…
Within the framework of the $s$-$d(f)$ exchange model in the mean-field approximation for square, simple cubic, body-centered and face-centered cubic lattices, the formation of a ferromagnetic, spiral, and commensurate antiferromagnetic…
We present a dynamical mean field theory study of the valence transition ($f^{14} \to f^{13}$) in elemental, metallic Yb under pressure. Our calculations reproduce the observed valence transition as reflected in the volume dependence of the…
Spin-state ordering - a periodic pattern of ions with different spin-state configurations along a crystal lattice - is a rare phenomenon, and its possible interrelation with other electronic degrees of freedom remains little explored. Here…
The key factors governing the single-phase or multi-phase structural change behaviors during the intercalation/deintercalation of guest ions have not been well studied and understood yet. Through systematic studies of orthorhombic…