Related papers: Optimized methodology for the calculation of elect…
In the field of soft dielectric elastomers, the notion electrostriction indicates the dependency of the permittivity on strain. The present paper is aimed at investigating the effects of electrostriction onto the stability behaviour of…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…
The objective of this work can be divided into two parts. The first one is to propose an extension of the force density method (FDM)(H.J. Schek, 1974), a form-finding method for prestressed cable-net structures. The second one is to present…
The usual approach to the development of new nonlinear dielectric materials focuses on the search for materials in which the components possess an inherently large nonlinear dielectric response. In contrast, based on thermodynamics, we have…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
Zero-temperature field-induced polarization, supercurrent density, and the related electrostriction (ES) of a granular superconductor are calculated within a model of 3D Josephson junction arrays. Both the "bulk-modulus-driven ES" (the…
The flexoelectric effect refers to polarization induced in an insulator when a strain gradient is applied. We have developed a first-principles methodology based on density-functional perturbation theory to calculate the elements of the…
We observe that the yield strength of a variety of materials, including highly structured and densely packed metals, alloys and semi-crystalline polymers is reasonably approximated by the thermal energy density of the material. This…
Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
The modelling of heterogeneous and architected materials poses a significant challenge, demanding advanced homogenisation techniques. However, the complexity of this task can be considerably simplified through the application of micropolar…
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
Using a multiple scattering technique, we derived closed-form expressions for effective constitutive parameters and electro/magneto-strictive tensor components for 2D bi-anisotropic metamaterials. Using the principle of virtual work, we…