Related papers: Structure and Born effective charge determination …
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…
Electrochemical phenomena in ferroelectrics are of particular interest for catalysis and sensing applications, with recent studies highlighting the combined role of the ferroelectric polarisation, applied surface voltage and overall…
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…
Covariant density functional theory is solved in 3D lattice space by implementing the preconditioned conjugate gradient method with a filtering function (PCG-F). It considerably improves the computational efficiency compared to the previous…
The effective piezoelectric coefficients of twin walls in tetragonal ferroelectric are calculated in the framework of decoupling approximation and Landau-Ginzburg-Devonshire theory allowing for polarization gradient terms, electrostriction…
We present the refinement of the crystal structure of charge-ordered LuFe2O4, based on single-crystal x-ray diffraction data. The arrangement of the different Fe-valence states, determined with bond-valence-sum analysis, corresponds to a…
Fluid molecular ferroelectrics are a new class of organic materials where ferroelectricity is found in conjunction with 3D fluidity whilst still retaining spontaneous polarization values comparable to their traditional solid state…
Structural, electronic, and optical properties for the cubic, tetragonal, and monoclinic crystalline phases of ZrO2, as derived from it ab initio full-relativistic calculations, are presented. The electronic structure calculations were…
Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT+CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron…
An energy-based model of the ferroelectric polarization process is presented in the current contribution. In an energy-based setting, dielectric displacement and strain (or displacement) are the primary independent unknowns. As an internal…
Ferroelectrics are widely used for a broad array of technological applications due to their attractive electrical and electromechanical properties. In order to obtain large functional properties, material compositions are often designed to…
Can active forces be exploited to drive the consistent collapse of an active polymer into a folded structure? In this paper we introduce and perform numerical simulations of a simple model of active colloidal folders, and show that a…
Using first-principles density functional theoretical analysis, we predict coexisting ferroelectric and semi-metallic states in two-dimensional monolayer of h-NbN subjected to electric field and in-plane strain ($\epsilon$). At strains…
Ferroelectricity, a hallmark of spontaneous inversion-symmetry breaking, has been a central concept in condensed matter physics and functional materials research, yet recent discoveries are revealing that switchable polarization can emerge…
Van der Waals (vdW) polytypes of broken inversion and mirror symmetries were recently shown to exhibit switchable electric polarization even at the ultimate two-layer thin limit. Their out-of-plane polarization was found to accumulate in a…
The structure factor is a useful observable for probing charge density correlations in real materials, and its long-wavelength behavior encapsulated by ``quantum weight'' has recently gained prominence in the study of quantum geometry and…
The role of active stress on the conformational dynamics of a polymer has drawn significant interest due to its potential applications in understanding the energy landscape of protein structures, buckling of biopolymers, genomic spatial…
With the rise of two-dimensional (2D) materials, unique properties that are completely distinct from bulk counterparts continue to emerge at low-dimensional scales, presenting numerous opportunities and challenges. It also provides a new…
Ferroelectric nematic (NF) liquid crystals combine liquid-like fluidity and orientational order of conventional nematics with macroscopic electric polarization comparable in magnitude to solid state ferroelectric materials. Here, we present…