Related papers: Point defect design in (Ba,Sr)TiO$_3$ -- an insigh…
In this article, we motivate the detailed comparison of the physical properties of individual configurations of a ferroelectric solid solution as a means toward developing first principles models for these systems. We compare energies,…
Defects play an important role in determining the type of carriers as well as on tuning the physical properties of layered materials. In this study, we have demonstrated that by varying the growth kinetics one can control the defects and…
A counterclockwise hysteresis is observed at room temperature in the transfer characteristics of SrTiO$_3$ (STO) gated MoS$_2$ field effect transistor (FET) and attributed to bistable dipoles on the STO surface. The hysteresis is expectedly…
The switching behavior of antiferroelectric domain structures under the applied electric field is not fully understood. In this work, by using the phase field simulation, we have studied the polarization switching property of…
In ferroelectricity, atomic-scale dipole moments interact collectively to produce strong electro-mechanical coupling and switchable macroscopic polarization. Hence, the functionality of ferroelectrics emerges at a solid-solid phase…
Ferroelectric materials are a class of dielectrics that exhibit spontaneous polarization which can be reversed under an external electric field. The emergence of ferroelectric order in incipient ferroelectrics is a topic of considerable…
Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides. Here, we show that it is possible to engineer polarity and…
Transition metal dichalcogenides provide a versatile platform for tunable ferroic phenomena at the atomic scale owing to their reduced dimensionality. Here we investigate the structural, magnetic, and ferroelectric properties of bulk solid…
The complex dielectric permittivity of a sintered ceramic tablet consisting of 70.5 % $BiFeO_{3}$ and 27.7% $Bi_{2}Fe_{4}O_{9}$ was analyzed as a function of temperature from -120 {\deg}C to 230 {\deg}C. The results reveal a complicated…
We report a first-principles study of (BaTiO${_3}$)$_m$/(BaO)$_n$ superlattices for a wide range of periodicities $m/n$. We show that such a system develops a polar zone-center instability for sufficiently large \textit{m}/\textit{n} ratio,…
Piezoelectrics interconvert mechanical energy and electric charge and are widely used in actuators and sensors. The best performing materials are ferroelectrics at a morphotropic phase boundary (MPB), where several phases can intimately…
Nonlinear screening of electric depolarization fields, generated by a stripe domain structure in a ferroelectric grain of a polycrystalline material, is studied within a semiconductor model of ferroelectrics. It is shown that the maximum…
Density functional calculations for K_{0.5}Li_{0.5}NbO_3 show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly smaller than unity and there is no stereochemically active A-site ion. This is…
The Rietveld refinement of the polycrystalline powders of 1% Fe and Mn-doped (Na0.5Bi0.5)0.94Ba0.06Ti0.98V0.02O3 at the Ti-site confirmed a single rhombohedral (R3c) phase. The bandgap, (Eg) was affected by the anti-phase octahedral tilt…
Ferroelectric order in polar liquids has been observed in numerical simulations and liquid-crystal experiments. In mean-field frameworks, this behavior is associated to sample-shape dependent, surface contribution to the free energy. This…
A theory to describe the dielectric anomalies and the ferroelectric phase transition induced by oxygen isotope replacement in SrTiO$_3$ is developed. The proposed model gives consistent explanation between apparently contradictory…
We shall show that the density of defects produced at a second-order phase transition is determined by the correlation length of the fields. This is true both for defects appearing in the Ginzburg regime and for defects produced at a…
We investigate the effect of ferroelectric polarization direction on the geometric properties of Pd deposited on the positive and negative surfaces of LiNbO$_3$ (0001). We predict preferred geometries and diffusion properties of small Pd…
Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO_3 using the Linearized Augmented Plane Wave (LAPW) method. The depolarization field inhibits…
Polycrystalline hafnia-based thin films exhibit mixed ferroelectric (FE), antiferroelectric (AFE), and dielectric (DE) behavior, with switching characteristics strongly influenced by microstructure and phase distribution. Here, we develop a…