Related papers: Crystal Electrostatic Energy
Charge centers in ionic crystals provide a channel for elementary interaction between electromagnetic radiation and the lattice. We calculate the electronic ground state energies which are needed to create a charge center -- namely a $F$-…
Usually microscopic electrostatic field around ions is neglected when the ionization energy is concerned. The ionization energy is considered to be equal to that of a separate atom (molecule). Here the energy of the electrostatic field…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
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,…
We have written expressions for the free energy of a cholesteric liquid crystal in an approximation using the elasticity constants K_1, K_2, K_3 and the energy variation and the corresponding energy and energy gradient along the direction…
We calculate the electrostatic potential of a periodic lattice of arbitrary extended charges by using the Cartesian multipole formalism. This method allows the separation of the long-range potential from the contact potential (potential on…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
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…
We study possible quantum states of two correlated electrons in a two-dimensional crystal and find a metastable energy band of the electron pair between the two lowest single-electron bands. These metastable states result from the interplay…
Electrostatic energy (Madelung energy) is a major constituent of the cohesive energy of ionic crystals. Several physicochemical properties of these materials depend on the response of their electrostatic energy to a variety of applied…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
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…
The periodic changes in the physical and chemical properties of the chemical elements are caused by the periodic change of the ionization energies, which are constant for each element that manifested in the Periodic Table. However, as has…
We study the electrostatic energy of binary ionic mixtures (BIMs) in the form of Coulomb crystals with the main focus on ordered crystals. We consider 15 different binary bcc-like lattices, accurately calculate their electrostatic energies…
The periodic changes in physical and chemical properties of the chemical elements is caused by the periodic change of the ionization energies. The ionization energy of each element is constant and this manifests itself in the periodic…
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…
A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…
Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…