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Register a new userPredicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences
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We carry out first-principles calculations of the nonlinear dielectric response of short-period ferroelectric superlattices. We compute and store not only the total polarization, but also the Wannier-based polarizations of individual atomic layers, as a function of electric displacement field, and use this information to construct a model capable of predicting the nonlinear dielectric response of an arbitrary superlattice sequence. We demonstrate the successful application of our approach to superlattices composed of SrTiO$_3$, CaTiO$_3$, and BaTiO$_3$ layers.
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Weakly coupled ferroelectric/dielectric superlattice thin film heterostructures exhibit complex nanoscale polarization configurations that arise from a balance of competing electrostatic, elastic, and domain-wall contributions to the free energy. A key feature of these configurations is that the polarization can locally have a significant component that is not along the thin-film surface normal direction, while maintaining zero net in-plane polarization. PbTiO3/SrTiO3 thin-film superlattice heterostructures on a conducting SrRuO3 bottom electrode on SrTiO3 have a room-temperature stripe nanodomain pattern with nanometer-scale lateral period. Ultrafast time-resolved x-ray free electron laser diffraction and scattering experiments reveal that above-bandgap optical pulses induce rapidly propagating acoustic pulses and a perturbation of the domain diffuse scattering intensity arising from the nanoscale stripe domain configuration. With 400 nm optical excitation, two separate acoustic pulses are observed: a high-amplitude pulse resulting from strong optical absorption in the bottom electrode and a weaker pulse arising from the depolarization field screening effect due to absorption directly within the superlattice. The picosecond scale variation of the nanodomain diffuse scattering intensity is consistent with a larger polarization change than would be expected due to the polarization-tetragonality coupling of uniformly polarized ferroelectrics. The polarization change is consistent instead with polarization rotation facilitated by the reorientation of the in-plane component of the polarization at the domain boundaries of the striped polarization structure. The complex steady-state configuration within these ferroelectric heterostructures leads to polarization rotation phenomena that have been previously available only through the selection of bulk crystal composition.
We report a theoretical study of the non-linear magnetoelectric response of GdFeO$_3$ through an analytical approach combined with a Heisenberg model which is fitted against first-principles calculations. Our theory reproduces the non-linear change of polarization under applied magnetic field reported experimentally such that it allows to analyze the origin of the large responses in the different directions. We show that the non-linear character of the response in these materials originates from the fact that the antiferromagnetic order of Gd atoms changes non-linearly with respect to the applied magnetic field. Our model can be generalized to other materials in which the antiferromagnetic ordering breaks inversion symmetry.
Created surfaces or meta surfaces, composed of appropriately shaped sub-wavelength structures, namely, meta-atoms, control light at wavelength scales. Historically, meta surfaces have used radiating metallic resonators as wavelength inclusions. However, while resonant optical meta surfaces made from metal have been sub-wavelength in the propagation direction, they are too loss for many applications.
{it Ab initio} investigations of the full static dielectric response and Born effective charge of BN nanotubes (BN-NTs) have been performed for the first time using finite electric field method. It is found that the ionic contribution to the static dielectric response of BN-NTs is substantial and also that a pronounced chirality-dependent oscillation is superimposed on the otherwise linear relation between the longitudinal electric polarizability and the tube diameter ($D$), as for a thin dielectric cylinderical shell. In contrast, the transverse dielectric response of the BN-NTs resemble the behavior of a thin (non-ideal) conducting cylindrical shell of a diameter of $D+4$AA$ $, with a screening factor of 2 for the inner electric field. The medium principal component $Z_y^*$ of the Born effective charge corresponding to the transverse atomic displacement tangential to the BN-NT surface, has a pronounced $D$-dependence (but independent of chirality), while the large longitudinal component $Z_z^*$ exhibits a clear chirality dependence (but nearly $D$-independent), suggesting a powerful way to characterize the diameter and chirality of a BN-NT.
Frequency-dependent and temperature-dependent dielectric measurements are performed on double perovskite Tb$_2$NiMnO$_6$. The real ($epsilon_1$) and imaginary ($epsilon_2$) parts of dielectric permittivity show three plateaus suggesting dielectric relaxation originating from bulk, grain boundaries and the sample-electrode interfaces respectively. The temperature and frequency variation of $epsilon_1$ and $epsilon_2$ are successfully simulated by a $RC$ circuit model. The complex plane of impedance, $Z$-$Z$, is simulated using a series network with a resistor $R$ and a constant phase element. Through the analysis of frequency-dependent dielectric constant using modified-Debye model, different relaxation regimes are identified. Temperature dependence of dc conductivity also presents a clear change in slope at, $T^*$. Interestingly, $T^*$ compares with the temperature at which an anomaly occurs in the phonon modes and the Griffiths temperature for this compound. The components $R$ and $C$ corresponding to the bulk and the parameter $alpha$ from modified-Debye fit tend support to this hypothesis. Though these results cannot be interpreted as magnetoelectric coupling, the relationship between lattice and magnetism is marked.
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