Related papers: Polarization Saturation in Strained Ferroelectrics
First-principles density functional calculations are performed to investigate the interplay between inplane strains and interface effects in 1by1 PbTiO3/SrTiO3 and BaTiO3/SrTiO3 superlattices of tetragonal symmetry. One particular emphasis…
The spontaneous polarization of epitaxial BaTiO$_3$/SrTiO$_3$ superlattices is studied as a function of composition using first-principles density functional theory within the local density approximation. With the in-plane lattice parameter…
Since its original prediction 25 years ago, room-temperature out-of-plane ferroelectricity in compressively strained SrTiO3 remains an ongoing pursuit. In this work, we investigate the structural, electrical and electromechanical properties…
The question whether excess electrons in SrTiO3 form free or trapped carriers is a crucial aspect for the electronic properties of this important material. This fundamental ambiguity prevents a consistent interpretation of the puzzling…
Composition-dependent structural and polar properties of epitaxial short-period CaTiO_3/SrTiO_3/BaTiO_3 superlattices grown on a SrTiO_3 substrate are investigated with first-principles density-functional theory computational techniques.…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…
We present a study based on several advanced First-Principles methods, of the recently synthesized PbNiO3 [J. Am. Chem. Soc 133, 16920 (2011)], a rhombohedral antiferromagnetic insulator which crystallizes in the highly distorted R3c…
We present a density functional theory investigation of strained Ca$_{0.5}$Sr$_{0.5}$TiO$_3$. We have determined the structure and polarization for a number of arrangements of Ca and Sr in a 2$\times$2$\times$2 supercell. The a and b…
A combined experimental and computational investigation of coupling between polarization and epitaxial strain in highly polar ferroelectric PbZr_0.2Ti_0.8O_3 (PZT) thin films is reported. A comparison of the properties of relaxed…
First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…
The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…
We investigate the variation of the spontaneous ferroelectric polarization with epitaxial strain for BaTiO$_3$, PbTiO$_3$, LiNbO$_3$, and BiFeO$_3$ using first principles calculations. We find that while the strain dependence of the…
A reduction of polarization in ultra-thin ferroelectric films appears to be fundamental to ferroelectricity at the nanoscale. For the model system PbTiO3 on SrTiO3, we report observation of the polarization vs. thickness relation. Distinct…
Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that \textit{ab initio }techniques developed in recent years can be exploited to…
The $\phi(\kpp)\sim \kpp$ relation is called polarization structure. By density functional calculations, we study the polarization structure in ferroelectric perovskite PbTiO$_3$, revealing (1) the $\kpp$ point that contributes most to the…
Ferroelectric polar displacements have recently been observed in conducting electron-doped BaTiO3. The co-existence of a ferroelectric phase and conductivity opens the door to new functionalities which may provide a unique route for novel…
We report on growth and ferroelectric (FE) properties of superlattices (SLs) composed of the FE BaTiO3 and the paraelectric (PE) CaTiO3. Previous theories have predicted that the polarization in (BaTiO3)n/(CaTiO3)n SLs increases as the…
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…
By performing first-principles calculations, we systematically explore the effect of epitaxial strain on the structure and properties of multiferroic TbMnO3. We show that, although the unstrained bulk TbMnO3 displays a non-collinear…