Related papers: Theory of structural response to macroscopic elect…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
Strain-regulated ferroelectric (FE) materials have long attracted significant attention due to their diverse applications. While soft-phonon theory and the (pseudo) Jahn-Teller effect have achieved considerable success in providing…
Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH$_2$PO$_4$, a ferroelectric material at low temperature. This material cannot be described…
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 response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
Based on the conventional energy band theory, an approach is presented to describe the electronic structure of crystalline insulators in the presence of a finite homogeneous electric field. The expression of polarization is derived which…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
Ferroelectric materials can switch their polarization in response to an applied electric field. In this work, ferroelectricity at the single molecule level is proposed and investigated using density functional theory (DFT) calculations.…
Finite-field calculations in periodic insulators are technically and conceptually challenging, due to fundamental problems in defining polarization in extended solids. While significant progress has been made recently with the establishment…
A perturbation theory of the static response of insulating crystals to homogeneous electric fields, that combines the modern theory of polarization (MTP) with the variation-perturbation framework is developed, at unrestricted order of…
Freestanding ferroelectric oxide membranes emerge as a promising platform for exploring the interplay between topological polar ordering and dipolar interactions that are continuously tunable by strain. Our investigations combining density…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
We consider the flow of polarization current J(t)=dP/dt produced by a homogeneous electric field E(t) or by rapidly varying some other parameter in the Hamiltonian of a solid. For an initially insulating system and a collisionless time…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
A self-consistent stochastic model of domain structure formation in a uniaxial ferroelectric, quenched from a high-temperature paraelectric phase to a low-temperature ferroelectric phase, is developed with an account of the applied electric…
BaTiO$_3$ (BTO) is a prototypical perovskite ferroelectric, whose dielectric permittivity and loss spectra -- which are strongly temperature and frequency dependent -- include contributions from inhomogeneous polarization patterns, with…
The low-T part of the phase diagram in self-assembling systems is correctly predicted by the known versions of the density functional theory (DFT). The high-T part obtained in DFT, however, does not agree with simulations even on the…
A modified model of metal-semiconductor contacts is applied to analyze the capacitance-voltage and current-voltage characteristics of metal-ferroelectric-metal structures. The ferroelectric polarization is considered as a sheet of surface…