Related papers: A stochastical model for periodic domain structuri…
Traditional chemical kinetics may be inappropriate to describe chemical reactions in micro-domains involving only a small number of substrate and reactant molecules. Starting with the stochastic dynamics of the molecules, we derive a…
Ferroelectric $\mathrm{HfO}_2$ has attracted extensive research interest for its applications in AI era. The domain walls play a crucial role in phase structure stabilization and polarization switching of ferroelectric $\mathrm{HfO}_2$,…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
We present a theoretical approach to include dynamical aspects of molecular structural fluctuations, such as, for example, forming and breaking hydrogen bonds, isomerizations, and dynamical supramolecular structures, in nonequilibrium…
The manipulation of mesoscale domain wall phenomena has emerged as a powerful strategy for designing ferroelectric responses in functional devices, but its full potential has not yet been realized in the field of magnetism. We show that…
Local domain structures of ferroelectrics have been studied extensively using various modes of scanning probes at the nanoscale, including piezoresponse force microscopy (PFM) and Kelvin probe force microscopy (KPFM), though none of these…
We derive an equilibrium statistical theory for the macroscopic description of a ferromagnetic material at positive finite temperatures. Our formulation describes the most-probable equilibrium macrostates that yield a coherent deterministic…
This paper is concerned with modeling the polarization process in ferroelectric media. We develop a thermodynamically consistent model, based on phenomenological descriptions of free energy as well as switching and saturation conditions in…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
A comprehensive approach for simulating lasing dynamics in a liquid crystal based laser is presented. The approach takes into account the transformation of the liquid crystal structure caused by applied voltage. In particular, it allows us…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We introduce decoratypes as a structure taxonomy that classifies compounds based on site decorations of specific structural prototypes. Building on this foundation, a ferroelectric materials discovery framework is developed, integrating…
A model of interacting random walkers is presented and shown to give rise to patterns consisting in periodic arrangements of fluctuating particle clusters. The model represents biological individuals that die or reproduce at rates depending…
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…
The properties of excited nuclear matter and the quest for a phase transition which is expected to exist in this system are the subject of intensive investigations. High energy nuclear collisions between finite nuclei which lead to matter…
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…
The magnetic structure of multiferroic Ni$_3$V$_2$O$_8$ has been investigated using non-resonant X-ray magnetic scattering. Incident circularly polarized X-rays combined with full polarization analysis of the scattered beam is shown to…
Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed…