Related papers: Effective Hamiltonian Methods for Predicting the E…
Polycrystalline sample of (Ba_{0.90}Pb_{0.10})(Ti_{0.90}Sn_{0.10})O_3 was obtained by means of a conventional ceramic technology. The dielectric measurements were performed depending on temperature and frequency of electric measuring field.…
In this paper, electrical properties of BaTiO3 nano crystals have been studied, Barium Titanate Nano Crystals are made by mechanical alloying method in a ball mill of SPEX 8000. In order to find Curie temperature, dielectric constant…
The Landau theory of 180 degrees domain walls in BaTiO3 type ferroelectric particles is presented. Results of exact description of domain walls in bulk enabled us to formulate variational approach to theory of domain walls in corresponding…
Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…
We present a new dynamical approach for measuring the temperature of a Hamiltonian dynamical system in the micro canonical ensemble of thermodynamics. We show that under the hypothesis of ergodicity the temperature can be computed as a…
Molecular Dynamics is applied to Ferroelectric Perovskites in the framework of a first-principles derived effective Hamiltonian (Zhong, Vanderbilt, Rabe, Phys. Rev. Lett. {\bf 73} (1994), 1861). The degrees of freedom, that obey the Newton…
A previously unreported Pb-based perovskite PbMoO$_3$ is obtained by high-pressure and high-temperature synthesis. This material crystallizes in the $Pm\bar{3}m$ cubic structure at room temperature, making it distinct from typical Pb-based…
Epitaxial strain is a powerful means to engineer emergent phenomena in thin films and heterostructures. Here, we demonstrate that KTaO3, a cubic perovskite in bulk form, can be epitaxially strained into a highly tunable ferroelectric. KTaO3…
In this work we perform an ab-initio study of CdTiO3 perovskite in its orthorhombic phase using FLAPW method. Our calculations help to decide between the different cristallographic structures proposed for this perovskite from X-Ray…
We revealed the anomalous temperature behavior of the giant dielectric permittivity and unusual frequency dependences of the pyroelectric response of the fine-grained ceramics prepared by the spark plasma sintering of the ferroelectric…
The bulk photovoltaic effect exhibited by the non-centrosymmetric system gains research interest due to the observed large open-circuit voltage. The ferroelectric systems exhibiting anomalous photovoltaic effect are mostly crystallized with…
We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…
We present an inexpensive first-principles approach for describing quantum paraelectricity that combines density functional theory (DFT) treatment of the electronic subsystem with quantum mechanical treatment of the ions through solution of…
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…
An n-channel accumulation-type field effect transistor (FET) has been fabricated utilizing a KTaO3 single crystal as an active element and a sputtered amorphous Al2O3 film as a gate insulator. The device demonstrated an ON/OFF ratio of 10^4…
Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with a…
The elastic response of BaTiO$_3$ single crystals during electric field cycling at room temperature has been studied using in-situ Resonant Ultrasound Spectroscopy (RUS), which allows monitoring of both the elastic and anelastic changes…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
It has been known for a long time that the low temperature behavior shown by the dielectric constant of quantum paraelectric $SrTiO_{3}$ can not be fitted properly by Barrett's formula using a single zero point energy or saturation…
The perovskite oxide EuTiO3 (ETO) has attracted increased scientific interest due to its potential multiferroic properties and magnetic activity above and below its structural phase transition at TS=282K. Various experiments have indirectly…