相关论文: Stability and low-energy orientations of interphas…

The remarkable advances achieved in two-dimensional materials are now being directly transposed to low-dimensional oxides. Here we show using first-principles-based atomistic simulations that ultrathin freestanding ferroelectric layers host…

When subjected to electro-mechanical loading, ferroelectrics see their polarization evolve through the nucleation and evolution of domains. Existing mesoscale phase-field models for ferroelectrics are typically based on a gradient-descent…

A single crystal of lead-zirconate-titanate (PZT), composition Pb(Zr0.80Ti0.20)O3, was studied by polarized-Raman scattering as a function of temperature. Raman spectra reveal that the local structure deviates from the average structure in…

The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…

We present phase diagrams, free-energy landscapes, and order-parameter distributions for a model spin-crossover material with a two-step transition between the high-spin and low-spin states (a square-lattice Ising model with…

Symmetry-breaking is pivotal for controlling ferroelectric, ferroelastic and/or ferromagnetic functions of materials, which enables applications in sensors, memories, transducers or actuators. Commonly, ferroic phases emerge from descending…

Physical effects caused by the presence of interfaces between the domains of coexisting ferroelectric and antiferroelectric phases in solid solutions with small difference in free energies of the ferroelectric and antiferroelectric states…

The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…

Comprehensive review of investigations of substances with a small difference in the energies of the ferroelectric and antiferroelectric types of dipole ordering is presented. Detailed analysis of the stability of homogeneous phases and…

We calculate the energy of a boundary between ferro- and antiferromagnetic regions in a phase separated double-exchange magnet in two and three dimensions. The orientation dependence of this energy can significantly affect the geometry of…

The design of the interfacial bondings at metal-oxide interfaces yields exciting new phenomena and can be a route to sustain, and even promote, ferroelectricity at the nanoscale. We study the impact of these interfaces on the nature of the…

Integration of ferroelectric materials into novel technological applications requires low coercive field materials, and consequently, design strategies to reduce the ferroelectric switching barriers. In this first principles study, we show…

In this work, we report a massively parallel and time domain implementation of the 3D phase field model that can reach beyond micron scale and consider for arbitrary electrical and mechanical boundary conditions. The first part of the paper…

Multiferroic oxides, such as BiFeO3, have garnered significant attention due to their coupled ferroelectric, magnetic, and elastic properties, offering exciting opportunities for multifunctional device applications. Controlling phase…

Ferroelectrics and antiferroelectrics are the electric counterparts of ferromagnets and antiferromagnets. These materials undergo temperature- and electric-field-induced phase transitions that give rise to their characteristic hysteresis…

Resistivity measurements are widely exploited to uncover electronic excitations and phase transitions in metallic solids. While single crystals are preferably studied to explore crystalline anisotropies, these usually cancel out in…

Semiconducting ferroelectric materials with low energy polarisation switching offer a platform for next-generation electronics such as ferroelectric field-effect transistors. Ferroelectric domains at symmetry-broken interfaces of transition…

The equations for phase transitions temperatures, order parameters and critical concentrations of components have been derived for mixed ferroelectrics. The electric dipoles randomly distributed over the system were considered as a random…

A mechanically coupled phase-field model is proposed for the first time to simulate the peculiar behavior of relaxor ferroelectrics. Based on the random field theory for relaxors, local random fields are introduced to characterize the…

The influence of random interlayer exchange on the phase states of the simplest magnetic heterostructure consisting of two ferromagnetic Ising layers with large interaction radius is studied. It is shown that such system can exist in three…