相关论文: A-site driven ferroelectricity in strained ferroma…

We present results from ab initio calculations based on density functional theory for bismuth-based double perovskite Bi2MnTiO6. Using total energy calculation with stress and force minimization we have predicted the equilibrium crystal…

We present a first-principles investigation of ferroelectricity in layered perovskite oxide La2Ti2O7 (LTO), one of the compounds with highest Curie temperature known (1770 K). Our calculations reveal that LTO's ferroelectric transition…

TbMnO$_{3}$ films have been grown under compressive strain on (001)-oriented SrTiO$_{3}$ crystals. They have an orthorhombic structure and display the (001) orientation. With increasing thickness, the structure evolves from a more symmetric…

B-site ordered thin films of double perovskite Sr$_2$CoIrO$_6$ were epitaxially grown by a metal-organic aerosol deposition technique on various substrates, actuating different strain states. X-ray diffraction, transmission electron…

The discovery of ferroelectric polarization in HfO2-based ultrathin films has spawned a lot of interest due to their potential applications in data storage. Recently, a new R3m rhombohedral phase was proposed to be responsible for the…

Ferroelectric HfO2 films are usually polycrystalline and contain a mixture of polar and nonpolar phases. This challenges the understanding and control of polar phase stabilization and ferroelectric properties. Several factors such as…

Halide perovskites have emerged as promising candidates for next generation photovoltaic applications, attracting significant attention in recent years. Through first-principles calculations combined with group-theoretical analyses, we…

We report the first principle investigations on the structural, electronic, magnetic and ferroelectric properties of a Pb free double perovskite multiferroic Bi2NiTiO6 using density functional theory within the general gradient…

Micro-Raman spectroscopy and X-ray diffraction have been used to explore the lattice dynamics of Nb-substituted SrBi2(Ta1-xNbx)2O9 (SBTN) crystalline thin films annealed at low temperature, 700oC. It turned out that SrBi2(Ta1-xNbx)2O9 films…

After decades of searching for robust nanoscale ferroelectricity that could enable integration into the next generation memory and logic devices, hafnia-based thin films have appeared as the ultimate candidate because their ferroelectric…

We investigate the effect of polar Sr-O vacancy pairs on the electric polarization of SrMnO$_3$ (SMO) thin films using density functional theory (DFT) calculations. This is motivated by indications that ferroelectricity in complex oxides…

Ferroelectricity is observed in orthorhombic $HoMnO_3$ and $YMnO_3$ at the magnetic lock-in transitions into an E-type structure or an incommensurate phase with a temperature independent wave vector, respectively. In $HoMnO_3$ the…

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…

In this paper the synthesis and study of the structural, morphological, electrical, magnetic and electronic properties of the LaBiFe2O6 novel material are reported. The material was produced using the standard ceramic method. The Rietveld…

A comparative theoretical study is presented for the rhombohedral R3 and R3m phase HfO2, of two possible forms in its heavily Zr-doped ferroelectric thin films found recently in experiments. Their structural stability and polarization under…

Magnetically-driven ferroelectric atomic displacements of the order of 10$^{-3} Angstrom have been observed in orthorhombic (perovskite like) YMnO$_3$ by a single-crystal synchrotron x-ray diffraction. The refined polar structure shows the…

Two-dimensional (2D) ferroelectricity has attracted extensive attention since its discovery in the monolayers of van der Waals materials. Here we show that 2D ferroelectricity induced by octahedral rotation distortion is widely present in…

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…

A spontaneous ferromagnetic moment can be induced in Bi$_{2}$Te$_{3}$ thin films below a temperature T $\approx$ 16 K by the introduction of Mn dopants. We demonstrate that films grown via molecular beam epitaxy with the stoichiometry…

The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…