Related papers: Optimized methodology for the calculation of elect…
A system of partial differential equations (PDEs) is derived to compute the full-field stress from an observed kinematic field when the flow rule governing the plastic deformation is unknown. These equations generalize previously proposed…
Design of novel artificial materials based on ferroelectric perovskites relies on the basic principles of electrostatic coupling and in-plane lattice matching. These rules state that the out-of-plane component of the electric displacement…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
A new type of elasticity of random (multifractal) structures is suggested. A closed system of constitutive equations is obtained on the basis of two proposed phenomenological laws of reversible deformations of multifractal structures. The…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
The task of finding the smallest energy needed to bring a solid to its onset of mechanical instability arises in many problems in materials science, from the determination of the elasticity limit to the consistent assignment of free…
We present a segregrated strain model that describes the thickness-dependent dielectric properties of ferroelectric films. Using a phenomenological Landau approach, we present results for two specific materials, making comparison with…
We present the first algorithm for designing volumetric Michell Trusses. Our method uses a parametrization approach to generate trusses made of structural elements aligned with the primary direction of an object's stress field. Such trusses…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
The quasistatic rate-independent damage combined with linearized plasticity with hardening at small strains is investigated. The fractional-step time discretisation is devised with the purpose to obtain a numerically efficient scheme…
Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the…
A DC non-contact method for measuring the magnetostrictive strain in thin-films is demonstrated, achieving a state-of-the-art sensitivity of 0.1 ppm. In this method, an optical profilometer is used to measure the curvature induced in a…
We describe here a novel approach to the subject of thermoelectric devices. The current best thermoelectrics are based on heavily doped semiconductors or semimetal alloys. We show that utilization of electric field effect or ferroelectric…
As a service for the solid mechanics community we gather in this paper constitutive properties of a collective list of isotropic elastic energies for compressible materials. Of interest to us are the invertibility and monotonicity of…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
An adjoint-based procedure to determine weaknesses, or, more generally the material properties of structures is developed and tested. Given a series of force and deformation/strain measurements, the material properties are obtained by…
One of the essential questions in the area of granular matter is, how to obtain macroscopic tensorial quantities like stress and strain from ``microscopic'' quantities like the contact forces in a granular assembly. Different averaging…
We present a novel approach to determine the constitutive properties of metals under large plastic strains and strain rates that otherwise are difficult to access using conventional materials testing methods. The approach exploits…