Related papers: Density-Functional Theory and Triply-Periodic Mini…
Ab initio electronic structure calculations based on density functional theory and tight-binding methods for the thermoelectric properties of p-type Sb$_2$Te$_3$ films are presented. The thickness-dependent electrical conductivity and the…
This doctoral thesis is devoted to the analysis of some minimization problems that involve nonlocal functionals. We are mainly concerned with the $s$-fractional perimeter and its minimizers, the $s$-minimal sets. We investigate the behavior…
We introduce canonical principal parameters on any strongly regular minimal surface in the three dimensional sphere and prove that any such a surface is determined up to a motion by its normal curvature function satisfying the Sinh-Poisson…
It is a well known phenomenon that many classical minimal surfaces in Euclidean space also exist with higher dihedral symmetry. More precisely, these surfaces are solutions to free boundary problems in a wedge bounded by two vertical planes…
The coherence length of the thermal electromagnetic field near a planar surface has a minimum value related to the nonlocal dielectric response of the material. We perform two model calculations of the electric energy density and the…
We introduce and study the notion of a transformation surface associated with a nowhere-vertical minimal surface in the three-dimensional Heisenberg group, and prove its minimality and duality. Furthermore, by using the logarithmic…
We report a general macroscopic theory for the electrodynamic response of semi-infinite metals (SIMs). The theory includes the hitherto overlooked capacitive effects due to the finite spatial extension of a surface. The basic structure of…
A model for a MEMS device, consisting of a fixed bottom plate and an elastic plate, is studied. It was derived in a previous work as a reinforced limit when the thickness of the insulating layer covering the bottom plate tends to zero. This…
The flat metasurfaces described by tensor surface conductivity, the transverse size of which is small compared to the wavelength, are considered. In this case, we introduce two-dimensional surface conductivity for them, as well as for…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
The exploration of strongly-interacting finite-density states of matter has been a major recent application of gauge-gravity duality. When the theories involved have a known Lagrangian description, they are typically deformations of large…
We study the dust surface potential for the complex dusty plasma with negative ions and with a three-parameter non-Maxwell velocity distribution. The plasma contains electrons, positive ions, negative ions, and negatively charged dust…
The issue of electric charges in interaction with partially reflective surfaces is addressed by means of field theoretic methods. It is proposed an enlarged Maxwell lagrangian, describing the electromagnetic field in the presence of a…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
Material surface - analyte interactions play important roles in numerous processes including gas sensing. However, the effects of topological polar surface area (TPSA) of analytes on surface interactions during gas sensing have been so far…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Using the quantum-mechanical approach combined with the image charge method we calculated the lowest energy levels of the impurities and neutral vacancies with two electrons or holes located in the vicinity of flat surface of different…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…