相关论文: Charge centers in CaF$_2$: Ab initio calculation o…

It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant…

We consider finite discrete systems consisting of two different atomic types and investigate ground-state configurations for configurational energies featuring two-body short-ranged particle interactions. The atomic potentials favor some…

The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…

The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…

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…

Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…

Extending earlier work on a vibronic theory of the FA centers in alkali halides, the reorientation is now considered of an off-center Li+ impurity, either isolated or near an F center. We derive analytically periodic potential energy…

The interaction of a fast electron with a photonic crystal is investigated by solving the Maxwell equations exactly for the external field provided by the electron in the presence of the crystal. The energy loss is obtained from the…

Atomic-scale crystal defects in Si are quantum-light sources offering tantalizing integration with existing photonic technologies. Yet, the controlled creation of near-infrared color centers for long- haul quantum communication and…

We discuss the feasibility of the embedded cluster approach for it ab-initio calculations of charge exchange between ions and a LiF surface. We show that the discrete density of valence states in embedded clusters converges towards the…

Outer crusts of neutron stars and interiors of cool white dwarfs consist of bare atomic nuclei, arranged in a crystal lattice and immersed in a Fermi gas of degenerate electrons. We study electrostatic properties of such Coulomb crystals,…

By using the generalized version of the Shell Theorem analytical equations are derived to calculate the electric energy of a charged sphere and the field energy of the electrolyte inside and around the sphere. These electric energies are…

Dynamics of ionic-to-neutral and neutral-to-ionic phase transitions induced by intrachain charge-transfer photoexcitations are studied in a quasi-one-dimensional extended Hubbard model with alternating potentials and an electron-lattice…

The high efficiency of charge generation within organic photovoltaic blends apparently contrasts with the strong "classical" attraction between newly formed electron-hole pairs. Several factors have been identified as possible facilitators…

We present two-dimensional crystallization results in the square lattice for finite particle systems consisting of two different atomic types. We identify energy minimizers of configurational energies featuring two-body short-ranged…

Using a non-contact atomic force microscope (nc-AFM), we examine continuous DB wire structures on the hydrogen-terminated silicon (100) 2x1 surface. By probing the DB structures at varying energies, we identify the formation of previously…

We consider a lattice model in which phonons scatter with pairs of electrons. All eigenvalues and eigenvectors can be obtained analytically. For a suitable choice of parameters the ground state consists of a Fermi sea of non-interacting…

We study Ising systems of spins with dipolar interactions. We find a simple approximate relation for the interaction energy between pairs of parallel lattice columns of spins running along the Ising spin direction. This relation provides…

We refer to the ground state of a gravitating, charged ideal fluid of fermions held at a finite chemical potential as an `electron star'. In a holographic setting, electron stars are candidate gravity duals for strongly interacting finite…

Correlations driven by the constraints of local charge conservation have been shown to provide insight into the chemical evolution and diffusivity of the high-temperature matter created in ultra-relativistic heavy ion collisions.…