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Register a new userEmergence of central mode in the paraelectric phase of ferroelectric perovskites
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THz-range dielectric spectroscopy and first-principle-based effective-Hamiltonian molecular dynamics simulations were employed to elucidate the dielectric response in the paraelectric phase of (Ba,Sr)TiO3 solid solutions. Analysis of the resulting dielectric spectra suggests the existence of a crossover between two different regimes: a higher-temperature regime governed by the soft mode only versus a lower-temperature regime exhibiting a coupled soft mode/central mode dynamics. Interestingly, a single phenomenological coupling model can be used to adjust the THz dielectric response in the entire range of the paraelectric phase (i.e., even at high temperature). We conclude that the central peak is associated with thermally activated processes, and that it cannot be discerned anymore in the dielectric spectra when the rate of these thermally activated processes exceeds certain characteristic frequency of the system.
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The relaxor ferroelectric PbMg1/Nb2/3O3 was investigated by means of broad-band dielectric and Fourier Transform Infrared (FTIR) transmission spectroscopy in the frequency range from 1 MHz to 15 THz at temperatures between 20 and 900 K using PMN films on infrared transparent sapphire substrates. While thin film relaxors display reduced dielectric permittivity at low frequencies, their high frequency intrinsic or lattice response is shown to be the same as single crystal/ceramic specemins. It was observed that in contrast to the results of inelastic neutron scattering, the optic soft mode was underdamped at all temperatures. On heating, the TO1 soft phonon followed the Cochran law with an extrapolated critical temperature equal to the Burns temperature of 670 K and softened down to 50 cm-1. Above 450 K the soft mode frequency leveled off and slightly increased above the Burns temperature. A central mode, describing the dynamics of polar nanoclusters appeared below the Burns temperature at frequencies near the optic soft mode and dramatically slowed down below 1 MHz on cooling below room temperature. It broadened on cooling, giving rise to frequency independent losses in microwave and lower frequency range below the freezing temperature of 200 K. In addition, a new heavily damped mode appeared in the FTIR spectra below the soft mode frequency at room temperature and below. The origin of this mode as well as the discrepancy between the soft mode damping in neutron and infrared spectra is discussed.
We investigate the ferroelectric phase transition and domain formation in a periodic superlattice consisting of alternate ferroelectric (FE) and paraelectric (PE) layers of nanometric thickness. We find that the polarization domains formed in the different FE layers can interact with each other via the PE layers. By coupling the electrostatic equations with those obtained by minimizing the Ginzburg-Landau functional we calculate the critical temperature of transition Tc as a function of the FE/PE superlattice wavelength and quantitatively explain the recent experimental observation of a thickness dependence of the ferroelectric transition temperature in KTaO3/KNbO3 strained-layer superlattices.
Polar lacunar spinels, such as GaV$_4$S$_8$ and GaV$_4$Se$_8$, were proposed to host skyrmion phases under magnetic field. In this work, we put forward, as a candidate for Neel-type skyrmion lattice, the isostructural GaMo$_4$S$_8$, here systematically studied via both first-principles calculations and Monte Carlo simulations of model Hamiltonian. Electric polarization, driven by Jahn-Teller distortion, is predicted to arise in GaMo$_4$S$_8$, showing a comparable size but an opposite sign with respect to that evaluated in V-based counterparts and explained in terms of different electron counting arguments and resulting distortions. Interestingly, a larger spin-orbit coupling of 4d orbitals with respect to 3d orbitals in vanadium-spinels leads to stronger Dzyaloshinskii-Moriya interactions, which are beneficial to stabilize a cycloidal spin texture, as well as smaller-sized skyrmions (radius<10 nm). Furthermore, the possibly large exchange anisotropy of GaMo4S8 may lead to a ferroelectric-ferromagnetic ground state, as an alternative to the ferroelectric-skyrmionic one, calling for further experimental verification.
We show with first-principles molecular dynamics the persistence of intrinsic $langle111rangle$ Ti off-centerings for BaTiO$_3$ in its cubic paraelectric phase. Intriguingly, these are inconsistent with the known space group for this phase. Inspired by this observation, we deploy a systematic symmetry analysis to construct representative structural models in the form of supercells that satisfy a desired point symmetry but are built from the combination of lower-symmetry primitive cells. We define as structural prototypes the smallest of these that are both energetically and dynamically stable. Remarkably, two 40-atom prototypes can be identified for paraelectric BaTiO$_3$; these are also common to many other ABO$_3$ perovskites. These prototypes can offer structural models of paraelectric phases that can be used for the computational engineering of functional materials displaying such hidden order. Last, we show that the emergence of B-cation off-centerings and the consequent disappearance of the phonon instabilities is controlled by the equilibrium volume, in turn dictated by the filler A cation.
The lattice dynamics of the $rm YMnO_3$ magneto-electric compound has been investigated using density functional calculations, both in the ferroelectric and the paraelectric phases. The coherence between the computed and experimental data is very good in the low temperature phase. Using group theory, modes continuity and our calculations we were able to show that the phonons modes observed by Raman scattering at 1200K are only compatible with the ferroelectric $P6_{3} cm$ space group, thus supporting the idea of a ferroelectric to paraelectric phase transition at higher temperature. Finally we proposed a candidate for the phonon part of the observed electro-magnon. This mode, inactive both in Raman scattering and in Infra-Red, was shown to strongly couple to the Mn-Mn magnetic interactions.
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