相关论文: Electrostatic engineering of strained ferroelectri…
Ferroelectric films usually have phase states and physical properties very different from those of bulk ferroelectrics. Here we propose free-standing ferroelectric-elastic multilayers as a bridge between these two material systems. Using a…
Given the paucity of single phase multiferroic materials (with large ferromagnetic moment), composite systems seem an attractive solution in the quest to realize magnetoelectric cou-pling between ferromagnetic and ferroelectric order…
Perovskite oxide heterostructures offer an important path forward for stabilizing and controlling low-dimensional magnetism. One of the guiding design principles for these materials systems is octahedral connectivity. In superlattices…
We show how to construct Landau-like free energy potentials using a machine-learning approach. For concreteness, we focus on perovskite oxide PbTiO$_{3}$. We work with a training set obtained from Monte Carlo simulations based on an…
One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses. A rapidly developing paradigm for the rational design of…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
In this review, we propose a summary of the most recent advances in the first-principles study of ferroelectric oxide epitaxial thin films and multilayers. We discuss in detail the key roles of mechanical and electrical boundary conditions,…
An optimization procedure determining the ideal configuration at the microstructural level of ferroelectric (FE) materials is applied to maximize piezoelectricity. Piezoelectricity in ceramic FEs differ significantly from that of single…
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
The electronic structure of SrBi2Ta2O9 is investigated from first-principles, within the local density approximation, using the full-potential linearized augmented plane wave (LAPW) method. The results show that, besides the large…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
Dielectric response as a function of frequency for high-permittivity dielectric and ferroelectric materials is discussed emphasizing the dynamic behaviour in the microwave and infrared range. After introducing the usual modelling of the…
In the presented research, the intergranular elastic interaction and the second-order plastic incompatibility stress in textured ferritic and austenitic steels were investigated by means of diffraction. The lattice strains were measured…
Superlattices composed of ferromagnetic Pr0.85Ca0.15MnO3 and ferroelectric Ba0.6Sr0.4TiO3 layers were fabricated on (100) SrTiO3 substrates by a pulsed-laser deposition method. The capacitance and resistive parts of the samples were…
The 5$d$ series semimetallic Dirac nodal-line perovskite SrIrO$_3$ presents a promising system to study the interplay between spin-orbit coupling and electron-electron interactions in the epitaxial thin film geometry. The competition…
Hybrid organic--inorganic perovskites with broken inversion symmetry provide a fertile ground for uncovering coupled spin-orbit and ferroelectric phenomena. Here, we investigate the layered family (PA)$_2$CsY$_2$X$_7$ (Y = Pb, Sn; X = I,…
Using the dynamical matrix of a crystal obtained from ab initio calculations, we have evaluated for the first time the strength of the dynamic flexoelectric effect and found it comparable to that of the static bulk flexoelectric effect, in…
Through the utilization of element-resolved polarized x-ray probes, the electronic and magnetic state of an artificial La2FeCrO6 double perovskite were explored. Applying unit-cell level control of thin film growth on SrTiO3 (111), the rock…
Semiconductor heterostructures that combine components with different dimensionality provide an interesting way to manipulate the physical properties of the resulting material. Two-dimensional lead halide perovskites crystallize as flat…