Related papers: Machine learning Landau free energy potentials
We have used an effective model of ferroelectric PbTiO$_{3}$, which displays a representative soft mode-driven phase transition, to investigate how different features of the potential-energy surface affect the transition temperature $T_{\rm…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
The free energy of barium titanate is computed around the Curie temperature as a function of polarization from the first-principles derived effective hamiltonian of Zhong, Vanderbilt and Rabe [Phys. Rev. Lett. 73, 1861 (1994)], through…
Ferroelectric materials are a class of dielectrics that exhibit spontaneous polarization which can be reversed under an external electric field. The emergence of ferroelectric order in incipient ferroelectrics is a topic of considerable…
A phenomenological thermodynamic potential was constructed based on the symmetry analysis and property characterization of bulk DyCo2. An eight-order polynomial of Landau expansion was employed to describe the thermodynamic behavior of…
Atomistic control of phase boundaries is crucial for optimizing the functional properties of solid-solution ferroelectrics, yet their microstructural mechanisms remain elusive. Here, we harness machine-learning-driven molecular dynamics to…
Strontium titanate is an incipient ferroelectric in which superconductivity emerges at exceptionally low doping levels. Remarkably, stabilizing the polar phase through strain or chemical substitution has been shown to significantly enhance…
Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
Alloy-based perovskite solar cells offer tunable properties and improved stability, but their complexity has impeded accurate modeling, hindering development. We present a machine-learning (ML) accelerated atomistic modeling approach for…
Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli such as temperature, pressure, and gas adsorption by large changes in their structure and unit cell volume. While they have attracted a lot of…
In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite oxides. We discuss the application of our method to prototypic…
The question of the origin of the piezoelectric properties enhancement in perovskite ferroelectrics is approached by analyzing the Gibbs free energy of tetragonal BaTiO3, PbTiO3 and Pb(Zr,Ti)O3 in the framework of the…
Design of novel artificial materials based on ferroelectric perovskites relies on the basic principles of electrostatic coupling and in-plane lattice matching. These rules state that the out-of-plane component of the electric displacement…
PbTiO$_3$ is a simple but very important ferroelectric oxide that has been extensively studied and widely used in various technological applications. However, most previous studies and applications were based on the bulk material or the…
We present a first-principles study on the interface between perovskite ferroelectrics (PbTiO3) and conducting magnetic manganites La_{1-x}Sr_xMnO3. We show that by switching the ferroelectric polarization, additional carriers are…
The properties of materials near structural phase transitions are often successfully described in the framework of Landau theory. While the focus is usually on phase transitions, which are induced by temperature changes approaching a…
We review recent advances in machine-learning (ML) force-field methods for large-scale Landau-Lifshitz-Gilbert (LLG) simulations of metallic spin systems. We generalize the Behler-Parrinello (BP) ML architecture -- originally developed for…