Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures
The nexus between classic ferroelectricity and the structure of perovskite materials hinges
on the concept of lattice disorder. Although the ordered perovskites display short-range …
on the concept of lattice disorder. Although the ordered perovskites display short-range …
Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
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 …
functional theory and the driver of much development effort, requiring an accurate …
Structural analysis and photocatalytic activities of bismuth-lanthanide oxide perovskites
A series of pure bismuth-lanthanide oxide perovskites of the formula of BiLnO 3 (Ln= Sm,
Eu, Tb, Er and Ho) has been synthesized via simple sol-gel methods. The elemental …
Eu, Tb, Er and Ho) has been synthesized via simple sol-gel methods. The elemental …
First-Principles Thermodynamics of CsSnI3
CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at
room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which …
room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which …
Nature of electro-optic response in tetragonal
Barium titanate, BaTi O 3 (BTO), has emerged as a promising electro-optic material with
applications in silicon photonics. It boasts one of the largest known electro-optic coefficients; …
applications in silicon photonics. It boasts one of the largest known electro-optic coefficients; …
Understanding the role of Hubbard corrections in the rhombohedral phase of
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO 3
using Hubbard-corrected density-functional theory. By employing density-functional …
using Hubbard-corrected density-functional theory. By employing density-functional …
Intrinsic local symmetry breaking in nominally cubic paraelectric
Whereas at low-temperatures ferroelectrics have a well understood ordered spatial dipole
arrangement, the fate of these dipole configurations in the higher temperature paraelectric …
arrangement, the fate of these dipole configurations in the higher temperature paraelectric …
Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling
The accurate description of the structural and thermodynamic properties of ferroelectrics has
been one of the most remarkable achievements of density functional theory (DFT). However …
been one of the most remarkable achievements of density functional theory (DFT). However …
Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials
With the development of electronic structure theory, a new class of materials—quantum ones—
has been recognized by the community. Traditionally, it has been believed that the …
has been recognized by the community. Traditionally, it has been believed that the …
High-temperature thermal conductivity of ferroelectric and antiferroelectric perovskites
M Tachibana, C Bourgès, T Mori - Applied Physics Express, 2022 - iopscience.iop.org
We report thermal conductivity (κ) above 300 K for perovskite ferroelectrics BaTiO 3 (T c≈
402 K) and PbTiO 3 (763 K), as well as antiferroelectrics PbZrO 3 (503 K) and PbHfO 3 (476 …
402 K) and PbTiO 3 (763 K), as well as antiferroelectrics PbZrO 3 (503 K) and PbHfO 3 (476 …