Related papers: The impact of hysteresis on the electrocaloric eff…
We use molecular dynamics simulations for a first principles-based effective Hamiltonian to calculate two important quantities characterizing the electrocaloric effect in BaTiO$_3$, the adiabatic temperature change $\Delta T$ and the…
We study the electrocaloric (EC) effect in bulk BaTiO$_3$ (BTO) using molecular dynamics simulations of a first principles-based effective Hamiltonian, combined with direct measurements of the adiabatic EC temperature change in BTO single…
Single-crystalline ferroelectric (FE) perovskites show a large electrocaloric effect at electric field-induced phase transitions, promising for solid-state cooling technologies. However, paraelectric-FE transition temperatures are often too…
A first-principles based effective Hamiltonian is used within a molecular dynamics simulation to study the elastocaloric effect in PbTiO3. It is found that the transition temperature is a linear function of uniaxial tensile stress. Negative…
The electrocaloric properties of BaTiO$_3$-based lead-free ferroelectric materials have been widely investigated. One approach to achieving a large electrocaloric response is to exploit the substantial polarization change associated with…
We report modifications of the ferroelectric and electrocaloric properties of BaTiO$_3$ by defects. For this purpose, we have combined \textit{ab initio}-based molecular dynamics simulations with a simple model for defects. We find that…
This chapter reviews the basic physics and thermodynamics that govern magnetocaloric materials. The thermodynamics of magnetic materials is discussed by introducing relevant free energy terms together with their microscopic origin leading…
Hysteretic behaviour accompanies any first-order phase transition, forming a basis for many applications. However, its quantitative understanding remains challenging, and even a qualitative understanding of pronounced hysteresis broadening…
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…
Quantum phase transitions have been the subject of intense investigations in the last two decades [1]. Among other problems, these phase transitions are relevant in the study of heavy fermion systems, high temperature superconductors and…
We investigate the multi-domain structures in the tetragonal and orthorhombic phases of BaTiO$_3$ and the impact of the presence of domain walls on the intermediary phase transition. We focus on the change in the transition temperatures…
With its huge entropy change and a strong interplay between magnetic order, structural and electrical properties, the first-order antiferromagnetic/ferromagnetic phase transition is a paradigmatic example of the multicaloric effect. The…
La(Fe$_x$Si$_{1-x}$)$_{13}$ and derived quaternary compounds are well-known for their giant, tunable, magneto- and barocaloric responses around a first-order paramagnetic-ferromagnetic transition near room temperature with low hysteresis.…
Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect…
The formalism used in describing the thermodynamics of abrupt (or first-order) phase transitions is reviewed as an application of maximum entropy inference. In this treatment, we show that the concepts of transition temperature, latent heat…
We study the electrocaloric effect in the classic ferroelectric BaTiO3 through a series of phase transitions driven by applied electric field and temperature. We find both negative and positive electrocaloric effects, with the negative…
We present a study of the magnetocaloric effect in metallic systems exhibiting first-order magnetic transitions and focus on consequences of magnetic phase separation. We account for ferrimagnetic, ferromagnetic, and Neel antiferromagnetic…
The present paper deals with the analysis of experimental results taking into account mechanisms brought by the bulk elastic energy transformed by the thermodynamic parameters, temperature, magnetic fields, high hydrostatic pressure…
Molecular dynamics simulations predict a giant electrocaloric effect at the ferroelectric-antiferroelectric phase boundary in PZT (PbTiO$_3$-PbZrO$_3$). These large-scale simulations also give insights into the atomistic mechanisms of the…
Hysteresis in cycling through first-order phase transitions in vortex matter, akin to the well-studied phenomenon of supercooling of water, has been discussed in literature. Hysteresis can be seen while varying either temperature T or…