Related papers: Formal Valence, $d$ Occupation, and Charge-Order T…
The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between the…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…
As the dimensionality is reduced, the world becomes more and more interesting; novel and fascinating phenomena show up which call for understanding. Physics in one dimension is a fascinating topic for theory and experiment: for the former…
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…
Shifting the Fermi energy in solids by doping, defect formation or gating generally results in changes in the charge density distribution, which reflect the ability of the bonding pattern in solids to adjust to such external perturbations.…
We show that the valence electrons of Ba3NaRu2O9, which has a quasi-molecular structure, completely crystallize below 210 K. Using an extended Hubbard model, we show that the charge ordering instability results from long-range Coulomb…
Charge ordering behavior is observed in the crystal prepared through the immersion of the $Na_{0.41}CoO_2$ crystal in distilled water. Discovery of the charge ordering in the crystal with Na content less than 0.5 indicates that the…
We develop a model approach to describe charge fluctuations and different charge phases in strongly correlated 3d oxides. As a generic model system one considers that of centers each with three possible valence states described in frames of…
The charge transport properties of zero-temperature multi-orbital quantum dot systems with one dot coupled to leads and the other dots coupled only capacitatively are studied within density functional theory. It is shown that the setup is…
A simple model of charge ordering is considered. It is shown explicitly that at any deviation from half-filling ($n \neq 1/2$) the system is unstable with respect to phase separation into charge ordered regions with $n = 1/2$ and metallic…
Monte Carlo simulations have been performed for aqueous charged colloidal suspensions as a function of charge density on the particles and salt concentration. We vary the charge density in our simulations over a range where a reentrant…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
Extrinsic levels, formation energies, and relaxation geometries are calculated ab initio for oxygen vacancies in alpha-quartz SiO2. The vacancy is found to be thermodynamically stable in the charge states Q=+3, Q=0, Q=--2, and Q=-3. The…
We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…
We have explored spin, charge and orbitally ordered states in La1-xSrxMnO3 (0 < x < 1/2) using model Hartree-Fock calculations on d-p-type lattice models. At x=1/8, several charge and orbitally modulated states are found to be stable and…
The quasi-one-dimensional organic conductors (TMTTF)$_2X$ with non-centrosymmetric anions commonly undergo charge- and anion-order transitions upon cooling. While for compounds with tetrahedral anions ($X$ = BF$_4^-$, ReO$_4^-$, and…
We determine the nature of a phase transition in a model describing an interaction of multiple charge density waves in a two dimensional film. The model was introduced by two of the authors in Phys. Rev. B {\bf 108}, 045119 (2023) to…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
Low-dimensional organic conductors could establish themselves as model systems for the investigation of the physics in reduced dimensions. In the metallic state of a one-dimensional solid, Fermi-liquid theory breaks down and spin and charge…
We develop a microscopic theory for the charge ordering (CO) transitions in the spinels AlV$_2$O$_4$ and LiV$_2$O$_4$ (under pressure). The high degeneracy of CO states is lifted by a coupling to the rhombohedral lattice deformations which…