Related papers: Piezocaloric and multicaloric effect in the KH2PO4…

The structural, thermal, and dielectric properties of the ferroelectric phase of HfO$_2$, ZrO$_2$ and Hf$_{0.5}$ Zr$_{0.5}$ O$_2$ (HZO) are investigated with carefully validated density functional computations. We find, that the free bulk…

We present a field theory approach to study changes in local temperature due to an applied electric field (the electrocaloric effect) in electrolyte solutions. Steric effects and a field-dependent dielectric function are found to be of…

We predict the existence of large barocaloric effects above room temperature in the thermoelectric fast-ion conductor Cu$_{2}$Se by using classical molecular dynamics simulations and first-principles computational methods. A hydrostatic…

Using modified microscopic model of GPI by taking into account the piezoelectric coupling with strains $\varepsilon_i$ in the frames of two-particle cluster approximation, the components of polarization vector and static dielectric…

For Sn$_2$P$_2$S$_6$ ferroelectrics the second order phase transitions line is observed until reaching the tricritical point at transition temperature lowering to 250 K by compression. Observed temperature-pressure phase diagram agrees with…

We study analytically the finite-temperature phase diagram of proton ordering of a quasi-two dimensional hydrogen-bonded system, namely the squaric acid crystal($\text{H}_2\text{C}_4\text{O}_4$). We take into account the four-spin…

While all of the polymorphs of pure NH$_4$I and KI are non-polar, we identify that (NH$_4$)$_{0.95}$K$_{0.05}$I is ferroelectric and (NH$_4$)$_{0.87}$K$_{0.13}$I and (NH$_4$)$_{0.83}$K$_{0.17}$I are pyroelectric through measurements of…

The high-temperature ferroelectric order and a remarkable magnetoelectric effect driven by the magnetic field cooling are reported in R2BaCuO5 (R = Er, Dy, Sm) series. The ferroelectric (FE) orders are observed at much higher temperatures…

Using DFT-based molecular dynamics simulation of Cu$^+$ cations flipping and In$^{3+}$ cations displacive dynamics, we clarify the dipole ordering of CuInP$_2$S$_6$ ferrielectrics through the second order Jahn-Teller effect which determines…

An eight-potential-well order-disorder ferroelectric model was presented and the phase transition was studied under the mean-field approximation. It was shown that the two-body interactions are able to account for the first-order and the…

Motivated by the complementary properties of vanadium-based ferromagnets and HfO$_2$-based ferroelectrics, we propose a novel multiferroic oxide, VHfO$_4$, through 50\% Hf$^{4+}$ substitution with V$^{4+}$ in the ferroelectric $Pca2_1$…

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…

Large magnetocaloric effect has been observed in Mn3O4 around its ferrimagnetic transition at TN = 42.75 K. Field-induced isothermal entropy changes (\DeltaS) were derived from both magnetic and calorimetric techniques. The maximum…

By means of extensive first-principles calculations we studied the ferroelectric phase transition and the associated isotope effect in KH2PO4 (KDP)

In this work, we propose a class of ferroelectrics (which we denote "double-path" ferroelectrics), characterized by two competing polarization switching paths for which the change in polarization is different and in fact of opposite sign.…

\ We combine density functional theory and molecular dynamics simulations to investigate the impact of Sr concentration and atomic ordering on the structural and ferroelectric properties of (Ba, Sr)TiO$_3$. On one hand, the macroscopic…

We model changes of magnetic ordering in Mn-antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a non-collinear spin-polarised density functional theory to compare the response of the…

Trirutile-type LiFe$_2$F$_6$ is a charge-ordered material with Fe$^{2+}$/Fe$^{3+}$ configuration. Here its physical properties, including magnetism, electronic structure, phase transition, and charge ordering, are studied theoretically. On…

The chiral components in the magnetic order in multiferroic MnWO4 have been studied by neutron diffraction using spherical polarization analysis as a function of temperature and of external electric field. We show that sufficiently close to…

We present a first principles study of the ferrochiral phase transition in chiral BaTiOCu$_4$(PO$_4$)$_4$, which has been shown using X-ray diffraction to proceed via the antiferroaxial rotation of antipolar structural units. We analyze the…