Related papers: First-principles theory of flexoelectricity
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on…
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…
Piezoelectricity usually accompanies with flexoelectricity in polar materials which is the linear response of polarization to a strain gradient. Therefore, it is hard to eliminate piezoelectric effect in determination of pure flexoelectric…
The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
In this short review a broad range of chiral phenomena observed in magnetic films (spin cycloid and skyrmion structures formation as well as chirality dependent domain wall motion) is considered under the perspective of spin…
Next generation quantum technologies will need to rely on efficient transduction between electrical, optical, and mechanical quantum degrees of freedom to generate large-scale entanglement over large distances. The performance of such…
Flexoelectricity refers to a phenomenon which involves a coupling of the mechanical strain gradient and electric polarization. In this study, a meshless Fragile Points Method (FPM), is presented for analyzing flexoelectric effects in…
We show that a lattice mode of arbitrary symmetry induces a well-defined macroscopic polarization at first order in the momentum and second order in the amplitude. We identify a symmetric flexoelectric-like contribution, which is sensitive…
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…
A centrosymmetric stress cannot induce a polar response in centric materials, piezoelectricity is, for example, possible only in non-centrosymmetric structures. An exception is meta-materials with shape asymmetry, which may be polarized by…
We present a fully first-principles method for superconducting thin films. The layer dependent phonon spectrum is calculated to determine the layer dependence of the electron-phonon coupling for such systems, which is coupled to the…
A computational method based on a first-principles multiscale simulation has been used for calculating the optical response and the ablation threshold of an optical material irradiated with an ultrashort intense laser pulse. The method…
Electron-phonon interactions in solids are crucial for understanding many interesting phenomena, such as conventional superconductivity, temperature-dependent band-gap renormalization, and polarons. For harmonic materials, the linear…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
Using the Landau-Ginzburg-Devonshire theory, an influence of the misfit strain and surface screening charges, as well as the role of the flexoelectric effect, have been studied by numerical modelling in the case of a rhombohedral lead…
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 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…
We respond to a Comment on our paper [Physical Review A 80, 023823 (2009)], which appears to have stemmed from a misunderstanding of the various energy-momentum tensors of classical electrodynamics. It is shown that each stress tensor, when…
The interplay of electronic and structural degrees of freedom is a prominent feature of many quantum materials and of particular interest in systems with strong ferroelectric fluctuations, such as SrTiO$_3$ (STO) and KTaO$_3$ (KTO). Both…