Related papers: First-Principles Calculations at Constant Polariza…
In this paper we present an approach aimed at calculating the optical dielectric constant of crystalline insulators both at the Hartree-Fock, and correlated levels. Our scheme employs a real-space methodology, employing Wannier functions as…
Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic…
Perovskite structure SrMnO$_3$ is a rare example of a multiferroic material where strain-tuning and/or cation substitution could lead to coinciding magnetic and ferroelectric ordering temperatures, which would then promise strong…
In our previous paper [1] we have obtained, for the XXX spin-1/2 Heisenberg open chain, new determinant representations for the scalar products of separate states in the quantum separation of variables (SoV) framework. In this article we…
In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results…
In many recent applications when new materials and technologies are developed it is important to describe and simulate new nonlinear and nonlocal diffusion transport processes. A general class of such models deals with nonlocal fractional…
We propose a new method to calculate polarization induced interfacial charges in semiconductor heterostructures using classical electrostatics applied to real-space band diagrams from first principles calculations and apply it to GaN/AlN…
We study the inverse scattering problem of determining a magnetic field and electric potential from scattering measurements corresponding to finitely many plane waves. The main result shows that the coefficients are uniquely determined by…
We present a novel analysis method for measurements of polarization transferred in $A(\vec{e},e'\vec{N})$ experiments, which can be applied to other kinds of polarization measurements as well. In this method the polarization transfer…
This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
In this work we consider the initial value problem (IVP) associated to the Ostrovsky equations $$\left. \begin{array}{rl} u_t+\partial_x^3 u\pm \partial_x^{-1}u +u \partial_x u &\hspace{-2mm}=0,\qquad\qquad x\in\mathbb R,\; t\in\mathbb R,\\…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
Using polarization measurements in remote sensing and optical studies allows retrieving more information. We consider relationship between the reflection coefficients of plane and rough surfaces for linearly polarized waves. Certain…
We present recent improvements in polarization analysis with the INTEGRAL SPI data. The SPI detector plane consists of 19 independent Ge crystals and can operate as a polarimeter. The anisotropy characteristics of Compton diffusions can…
We introduce the electronic polarization originally defined in one-dimensional lattice systems to characterize two-dimensional topological insulators. The main idea is to use spiral boundary conditions which sweep all lattice sites in…
The oxide heterostructure [(YFeO$_3$)$_5$(LaFeO$_3$)$_5$]$_{40}$, which is magnetically ordered and piezoelectric at room temperature, has been constructed from two weak ferromagnetic AFeO$_3$ perovskites with different A cations using…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
We present the construction and application of a first order stabilization-free virtual element method to problems in plane elasticity. Well-posedness and error estimates of the discrete problem are established. The method is assessed on a…
In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable…