相关论文: Bi2W2O9: a potentially antiferroelectric Aurivilli…

We propose an inexpensive scalable approach for achieving extremely high values of Seebeck coefficient ($\alpha$) by exploiting the natural superlattice structure in Aurivillius phase oxides. In particular, we report an $\alpha \approx $…

Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…

We report direct experimental evidence of antiferroelectric to paraelectric phase transition under pressure in NaNbO3 using neutron diffraction at room temperature. The paraelectric phase is found to stabilize above 8 GPa and its crystal…

Hybrid Improper Ferroelectricity (HIF) allows the generation of an electrical polarization in the AA'BB'O$_6$ double perovskite materials thanks to the combination of two non-polar octahedral distortions. Nevertheless, for selected…

Ferroelectric-dielectric superlattices have attracted renewed interest for their ability to frustrate the polar order, leading to the emergence of exotic polar textures. The electrostatic depolarization, thought to be responsible for the…

Double perovskites of the form A_2BB'O_6 usually involve a transition metal ion, B, with a large magnetic moment, and a non magnetic ion B'. While many double perovskites are ferromagnetic, studies on the underlying model reveal the…

Magnetic properties of an antiferromagnetic double perovskite oxide Ba2CaReO6, where Re6+ (5d1) ions with large spin-orbit coupling are arranged on the face-centered-cubic lattice, are investigated using pulsed high magnetic field up to 66…

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…

Polar and chiral crystal symmetries confer a variety of potentially useful functionalities upon solids by coupling otherwise noninteracting mechanical, electronic, optical, and magnetic degrees of freedom. We describe two unstudied phases…

Using first-principles calculations we predict that the layered-perovskite metal Bi$_5$Mn$_5$O$_{17}$ is a ferromagnet, ferroelectric, and ferrotoroid which may realize the long sought-after goal of a room-temperature ferromagnetic…

Nonvolatile bipolar resistive switching has been observed in an Au/BiFeO3/Pt structure, where a Schottky contact and a quasi-Ohmic contact were formed at the Au/BiFeO3 and BiFeO3/Pt interface, respectively. By changing the polarity of the…

Silver niobate is a conventional perovskite oxide compound, known to exhibit a rich polymorphism. Although often classified as antiferroelectric, its low-temperature structure remains unclear. Here, first-principles calculations reveal a…

Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to…

Using first-principles calculations we examine the crystal structures and phase transitions of nitride perovskite LaWN$_3$. Lattice dynamics calculations indicate that the ground-state structure belongs to space group $R3c$. Two competitive…

The magnetic properties of the pyrochlore iridate material Eu$_2$Ir$_2$O$_7$ (5$d^5$) have been studied based on the first principle calculations, where the crystal field splitting $\Delta$, spin-orbit coupling (SOC) $\lambda$ and Coulomb…

The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) films. Analysis of the atomic displacements in the…

High-temperature electronic materials are in constant demand as the required operational range for various industries increases. Here we design $(A,A^\prime)B_2$O$_6$ perovskite oxides with [111] ``rock salt" $A$-site cation order and…

Organic-inorganic halide perovskites, especially methylammonium lead halide, have recently led to a remarkable breakthrough in photovoltaic devices. However, due to the environmental and stability concerns of the heavy metal, lead, in these…

Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…

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…