Related papers: Effect of the surface polarization in polar perovs…
We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…
The principal fact that the pyroelectric vector $\Pb^0$ typical of polar crystals is invisible in equilibrium has been verified. Nevertheless, the general formula for $\Pb^0$ as a definite bulk quantity associated only with the inversion…
Proximity to phase transitions (PTs) is frequently responsible for the largest dielectric susceptibilities in ferroelectrics. The impracticality of using temperature as a control parameter to reach those large responses has motivated the…
Discovery of polar skyrmions on the (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattice in the absence of any known interaction, which can orient electric polarizations at a point with respect to its neighboring points, is enigmatic. We here show…
A theoretical analysis of the internal structure of interphase boundaries separating domains of coexisting phases are presented for the perovskite ferroelectric BaTiO3. The temperature dependence of interphase boundary widths and surface…
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…
The crystal structure of BiFeO3/BaxSr1-xTiO3 (BFO/BST) heterostructures with x = 0.2, 0.6 and 0.8, grown on single-crystal MgO (001) substrate was investigated by x-ray diffraction and Raman spectroscopy in order to determine the influence…
We have fabricated PbTiO$_{3}$/SrRuO$_{3}$ superlattices with ultra-thin SrRuO$_{3}$ layers. Due to the superlattice geometry, the samples show a large anisotropy in their electrical resistivity, which can be controlled by changing the…
We present first-principles total-energy calculations of (001) surfaces of SrTiO3. Both SrO-terminated and TiO2-terminated surfaces are considered, and the results are compared with previous calculations for BaTiO3 surfaces. The major…
A comparative study of the dielectric properties and electric polarization of multiferroics GdMn2O5 and Gd0.8Ce0.2Mn2O5 has been carried out in the temperature range from 5 up to 300 K. The polarization properties in the ferroelectric state…
We describe a three-dimensional crystalline topological insulator (TI) phase of matter that exhibits spontaneous polarization. This polarization results from the presence of (approximately) flat bands on the surface of such TIs. These flat…
The possibility that metals may support ferroelectricity is an open issue. Anderson and Blount showed that certain martensitic transitions involve inversion symmetry breaking and the formal existence of a polar axis, so 'metallic…
The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons:…
We have proposed the polarization rotation theory to understand the underlying physics of the large piezoelectric effect in ferroelectric crystals by referring to the coherent rotation model in ferromagnetism. When both the electric field…
There has been tremendous research activity in the field of magneto-electric (ME) multiferroics after Kimura et al. [1] showed that antiferromagnetic and ferroelectric order coexist in orthorhom- bically distorted perovskite TbMnO3 and are…
Surface and ferroelectric properties of PbTiO$_3$ thin films are investigated using an interatomic potential approach with parameters computed from first-principles calculations. We show that a model developed for the bulk describes…
We report a systematic first-principles study based on density functional theory (DFT) of the structural and ferroelectric properties of the $R_2$Ti$_2$O$_{7}$ perovskite-related oxides with $R=$ La, Ce, Pr, and Nd. We show that, in all…
Many dipolar topological structures have been experimentally demonstrated in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices, such as flux-closure, vortice, and skyrmion. In this work, we employ deep potential molecular dynamics (MD) to…
Recently, the perovskite BiCoO$_3$ has been shown experimentally to be isostructural with PbTiO$_3$, while simultaneously the $d^6$ Co$^{3+}$ ion has a high spin ground state with $C$-type antiferromagnetic ordering. Using hybrid density…
Strain engineering of perovskite oxide thin films has proven to be an extremely powerful method for enhancing and inducing ferroelectric behavior. In ferroelectric thin films and superlattices, the polarization is intricately linked to…