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We report a theoretical investigation of a charged 180$^\circ$ domain wall in ferroelectric PbTiO$_3$, compensated by randomly distributed immobile charge defects. For this we utilize atomistic shell-model simulations and continuous…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
Two-dimensional (2D) ferroelectrics, which is rare in nature, enable high-density non-volatile memory with low energy consumption. Here, we propose a theory of bilayer stacking ferroelectricity (BSF), in which, two stacked layers of the…
Domain walls in ferroelectrics exhibit a plethora of phases and functionalities not found in the bulk. The interplay of electrostatic, chemical, topological, and distortive inhomogeneities at the walls can be so complex, however, that this…
Charge manipulation and fabrication of stable domain patterns in ferroelectric materials by scanning probe microscopy open up broad avenues for the development of tunable electronics. Harnessing the polarization energy and electrostatic…
The interaction of electric field with charged domain walls in ferroelectrics is theoretically addressed. A general expression for the force acting per unit area of a charged domain wall carrying free charge is derived. It is shown that, in…
Pyroelectricity is a very promising phenomenon in three- and two-dimensional (2D) materials, but first-principles calculations have not so far been used to elucidate the underlying mechanisms. Here we report density-functional theory (DFT)…
Ferroelectrets are piezoelectrically-active polymer foams that can convert externally applied loads into electric charge. Existing processing routes used to create pores of the desired geometry and degree of alignment appropriate for…
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
The polarization fatigue in (Pb0.97La0.02)(Zr0.95Ti0.05)O3 (PLZT) antiferroelectric thin films deposited onto silicon wafers is studied by investigating the effect of the peak/average/effective cycling voltage through varying the waveform…
A new experimental set-up controlled by computer has been made to measure the pyroelectric charge of ferroelectric materials with a relatively high conductivity at slow rates of temperature variation. It allowed us to obtain the…
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…
Due to their low surface mass density, two-dimensional materials with a strong piezoelectric response are interesting for nanoelectromechanical systems with high force sensitivity. Unlike graphene, the two sublattices in a monolayer of…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
An electric-field-induced phase transition and pattern formation in a binary dielectric fluid layer are studied using a coarse-grained free energy functional. The electrostatic part of the free energy is a nonlinear functional of the…
In this paper, the theoretical analysis for a hollow thick-walled functionally graded piezoelectric cylinder subjected to electric and mechanical loads are developed. The cylinder consists of two materials (PZT4 and PVDF) and the volume…
We performed density functional theory (DFT) calculations on epitaxially strained hafnia. We demonstrate the stabilization of the ferroelectric ($Pca2_{1}$) phase from the antiferroelectric ($Pbcn$) in bulk hafnia in the presence of…
We investigate the properties of oxygen-functionalized carbides of lanthanide elements with the composition M2CO2 (M=Gd, Tb,Dy) that form two-dimensional (2D) structures. Our ab initio calculations reveal that oxygen termination turns M2C…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of…