相关论文: The construction of a reliable potential for GeO2 …

The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…

In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT…

We start from a one-dimensional periodic multilayered stack in order to define a frequency power expansion of effective permittivity, permeability and bianisotropic parameters. It is shown from the first order that a simple dielectric…

Density functional based simulations are employed to explore magnetoelectric effects in iron-based oxides, showing a unique layered structure. We theoretically predict CaFeO2 to be a promising magnetoelectric, showing…

We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…

We continue our solution of the inverse problem started by the first author in [Int. J. Mod. Phys. A 35, xxxx (2020), in production]. Additional potential functions for exactly solvable problems that correspond to the same energy spectrum…

In this paper we derive a formalism allowing us to separate inter-layer contributions to the polarizability of a periodic array of 2D materials from intra-layer ones. To this aim, effective profile functions are introduced. They constitute…

A new solvable hyperbolic single wave potential is found by expanding the regular solution of the 1D Schr\"odinger equation in terms of square integrable basis. The main characteristic of the basis is in supporting an infinite tridiagonal…

We construct isospectral partner potentials of a complex PT-invariant potential, viz., V(x) = V_1 sech ^2 x - i V_2 sech x tanh x using Darboux's method. Oneset of isospectral potentials are obatined which can be termed 'Satellite…

First-principles approach is demonstrated to calculate the work function of Bi2Te3. The reference potential and the vacuum energy levels are extracted from the Bi2Te3 (0001) surface structure using the reference potential method based on…

We consider the design and modeling of metasurfaces that couple energy from guided waves to propagating wavefronts. This is a first step towards a comprehensive, multiscale modeling platform for metasurface antennas-large arrays of…

This paper presents a method to estimate the static electric polarizability of two-dimensional infinitely periodic metal patch arrays with dielectric substrate. The main features of the proposed method is its numerical efficiency and a deep…

The results are reported of molecular dynamics simulations of the static longitudinal dielectric and response functions for molten AgI at 923 K using two ionic models. The first one is a rigid ion model, while in the second the induced…

A computational method to obtain optical conductivities from first principles is presented. It exploits a relation between the conductivity and the complex dielectric function, which is constructed from the full electronic band structure…

The structural, dielectric, dynamical, elastic, piezoelectric and nonlinear optical (second-order susceptibility and Pockels tensors) properties of Bi2$WO6 in its P2_1ab ferroelectric ground state are determined using density functional…

Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional…

The method of intertwining with n-dimensional (nD) linear intertwining operator L is used to construct nD isospectral, stationary potentials. It has been proven that differential part of L is a series in Euclidean algebra generators.…

Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…

The complex dielectric functions of LiNbO$_2$ were determined using optical transmittance and reflectance spectroscopies at room temperature. The measured dielectric function spectra reveal distinct structures at several bandgap energies.…

The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…