Related papers: Landau thermodynamic potential for BaTiO_3
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…
We present a minimal Landau theory of plastic-to-crystal phase transitions in which the key components are a multipole-moment order parameter that describes the orientational ordering of the constituent molecules, coupling between such…
Specific forms of the exchange correlation energy functionals in first-principles density functional theory-based calculations, such as the local density approximation (LDA) and generalized-gradient approximations (GGA), give rise to…
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…
Precise specific heat of barium titanate single crystals of different quality has been measured with special attention to the temperature region above the ferroelectric phase transition. It is shown that excess specific heat of the…
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO$_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer energy surface around the cubic reference structure, in…
Thin ferroelectric BaTiO$_3$ films often exhibit continuous transitions instead of the first-order behavior of bulk crystals, a discrepancy usually attributed to epitaxial strain or dimensionality. Using quasi-adiabatic nanocalorimetry on…
Ferroelectric materials underlie key optical technologies in optical communications, integrated optics and quantum computing. Yet, there is a lack of a consistent thermodynamic framework to predict the optical properties of ferroelectrics…
In this work, the potential to exploit Aurivillius higher order composition (n=6) given by Bi4Ti3O12-3BiFeO3 as single phase and high temperature magnetoelectric materials are well explored by elaborately studying the concerned structure…
We present a strategy for increasing thermoelectric performance by invoking ferroelectric distortion in a transition-metal oxide. By using an ab initio calculation approach with the Boltzmann transport equation, a large Seebeck coefficient…
The electrocaloric properties of BaTiO$_3$-based lead-free ferroelectric materials have been widely investigated. One approach to achieving a large electrocaloric response is to exploit the substantial polarization change associated with…
An effective Hamiltonian for the ferroelectric transition in PbTiO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…
We demonstrate how the quantum paraelectric ground state of SrTiO$_3$ can be accessed via a microscopic $ab~initio$ approach based on density functional theory. At low temperature the quantum fluctuations are strong enough to stabilize the…
A Landau-Ginsburg-Devonshire-type nonlinear phenomenological theory is presented, which enables the thermodynamic description of dense laminar polydomain states in epitaxial ferroelectric thin films. The theory explicitly takes into account…
Temperature-dependent, in-plane, thermoelectric power data are presented for single crystals of Ba(Fe1-xCox)2As2, 0\leqx\leq0.05, and Ba(Fe1-xRhx)2As2, (0\leqx\leq0.171). Given that previous thermoelectric power and angle resolved…
The temperature dependence of the electrical resistivity of the heterostructures consisting of single crystalline LaMnO$_3$ samples with different crystallographic orientations covered by the epitaxial ferroelectric…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
We have investigated the crystal structure and the ferroelectric properties of BaTiO3 thin films with YBa2Cu3O7-d as the bottom and Au as the top electrode. Epitaxial heterostructures of YBa2Cu3O7-d and BaTiO3 were prepared by dc and rf…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…