Related papers: Effective Hamiltonian Methods for Predicting the E…
An atomistic effective Hamiltonian technique is used to investigate the finite-temperature energy storage properties of a ferroelectric nanocomposite consisting of an array of BaTiO$_{3}$ nanowires embedded in a SrTiO$_{3}$ matrix, for…
The perovskite BaBiO$_3$ crystallizes in a cubic structure and undergoes structural transitions toward lower symmetry phases upon cooling. The two low-temperature monoclinic phases are insulating, and the origin of this unexpected…
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 use molecular dynamics with a first-principles based shell model potential to study pyroelec- tricity in lithium niobate. We find that the primary pyroelectric effect is dominant, and pyroelec- tricity can be understood simply from the…
Solid-state cooling presents an energy-efficient and environmentally friendly alternative to traditional refrigeration technologies that rely on thermodynamic cycles involving greenhouse gases. However, conventional caloric effects face…
Proximity to phase transitions (PTs) is frequently responsible for the largest dielectric susceptibilities in ferroelectrics. The impracticality of using temperature as a control parameter to reach those large responses has motivated the…
Magnetic and magnetoelastic properties of terbium titanate pyrochlore in paramagnetic phase are simulated. The magnetic field and temperature dependences of magnetization and forced magnetostriction in Tb2Ti2O7 single crystals and…
The present letter explores the electrocaloric effect (ECE) in the lead free oxide Ba0.8Ca0.2Ti0.95Ge0.05O3 ceramics (BCTG). The electrocaloric responsivity (dT/dE) was determined by two different methods using the Maxwell relationship…
The influence of defect dipoles on the electrocaloric effect (ECE) in acceptor doped BaTiO$_3$ is studied by means of lattice-based Monte-Carlo simulations. A Ginzburg-Landau type effective Hamiltonian is used. Oxygen vacancy-acceptor…
An atomistic effective Hamiltonian is used to compute electrocaloric (EC) effects in rare-earth substituted BiFeO$_{3}$ multiferroics. A phenomenological model is then developed to interpret these computations, with this model indicating…
The mechanocaloric effect is the temperature change of a material upon application or removal of an external stress. Beyond its fundamental interest, this caloric response represents a promising and ecofriendly alternative to current…
We study the impact of thermal hysteresis at the first-order structural/ferroelectric phase transitions on the electrocaloric response in bulk BaTiO$_3$ by performing molecular dynamics simulations for a first-principles-based effective…
BaTiO$_3$ (BTO) is a prototypical perovskite ferroelectric, whose dielectric permittivity and loss spectra -- which are strongly temperature and frequency dependent -- include contributions from inhomogeneous polarization patterns, with…
To investigate the caloric effects in the CsH$_2$PO$_4$ ferroelectric, a modified pseudospin model of this crystal is used, which takes into account the dependence of the parameters of interaction between pseudospins on lattice strains. The…
The electrocaloric effect (ECE) of BaZr$_{x}$Ti$_{1-x}$O$_3$ (BZT) is closely related to the relaxor state transition of the materials. This work presents a systematic study on the ECE and the state transition of the BZT, using a combined…
By analyzing the dielectric non-linearity with the Landau thermodynamic expansion, we find a simple and direct way to assess the importance of the eighth order term. Following this approach, it is demonstrated that the eighth order term is…
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…
We analyze recent measurements [R. Blinc, V. V. Laguta, B. Zalar, M. Itoh and H. Krakauer, J. Phys. : Cond. Mat., v.20, 085204 (2008)] of the electric field gradient on the oxygen site in the perovskites SrTiO3 and BaTiO3, which revealed,…
Organic-inorganic hybrid perovskite architecture could serve as a robust platform for materials design to realize functionalities beyond photovoltaic applications. We explore caloric effects in organometal halide perovskites, taking…
First principles electronic structure calculations have been carried out on ordered double perovskites Sr_2B'B"O_6 (for B' = Cr or Fe and B" 4d and 5d transition metal elements) with increasing number of valence electrons at the B-sites,…