Related papers: BaTiO3 thin films as transitional ferrroelectrics …
Density functional calculations are performed to investigate the experimentally-reported field-induced phase transition in thin-film ZrO2 (J. Muller et al., Nano. Lett. 12, 4318). We find a small energy difference of ~ 1 meV/f.u. between…
Ferroelectrics are widely used for a broad array of technological applications due to their attractive electrical and electromechanical properties. In order to obtain large functional properties, material compositions are often designed to…
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional…
Charge transport across the interfaces in complex oxides attracts a lot of attention because it allows creating novel functionalities useful for device applications. In particular, it has been observed that movable domain walls in epitaxial…
Ferroelectrics are characterized by domain structures as are other ferroics. At the nanoscale though, ferroelectrics may exhibit non-trivial or exotic polarization configurations under proper electrostatic and elastic conditions. These…
A thermodynamic theory of ferroelectric thin film multilayers is developed. The free energy function is written down using a multilayer model in which c-domain layers of one ferroelectric material alternate with a-domain layers of a second…
A first-principles-derived approach is used to study structural, piezoelectric and dielectric properties of Pb(Zr_{1-x}Ti_{x})O_{3} (PZT) solid solutions near the morphotropic phase boundary at low temperature. Three ferroelectric phases…
The strain dependence of electric and magnetic properties has been widely investigated, both from a fundamental science perspective and an applications point of view. Electromechanical coupling through field-induced polarization rotation…
The structural evolution of epitaxial mono-oriented (i.e. with the c-axis perpendicular to the interface) ferroelectric Pb(Zr0.2,Ti0.8)O3 thin film has been investigated, using high resolution, temperature dependent, X-ray diffraction. The…
Several SrTiO3 (STO) thin films without electrodes processed by pulsed laser deposition, of thicknesses down to 40 nm, were studied using infrared transmission and reflection spectroscopy. The complex dielectric responses of polar phonon…
Using a combination of first-principles and effective-Hamiltonian approaches, we map out the structure of BaTiO3 under epitaxial constraints applicable to growth on perovskite substrates. We obtain a phase diagram in temperature and misfit…
Temperature-dependent dielectric permittivity of lead-free (LixNa1-x)NbO3 for nominal x = 0.04-0.20, prepared by solid state reaction followed by sintering, was studied to resolve often debated issue pertaining to exactness of morphotropic…
We report a Raman scattering investigation of KTa1-xNbxO3 (x = 0.35, 0.5) thin films deposited on MgO and LaAlO3 as a function of temperature. The observed phase sequence in the range from 90 K to 720 K is similar to the structural phase…
We present a first-principles study of model domain walls (DWs) in prototypic ferroelectric PbTiO3. At high temperature the DW structure is somewhat trivial, with atoms occupying high- symmetry positions. However, upon cooling the DW…
We investigate the variation of the spontaneous ferroelectric polarization with epitaxial strain for BaTiO$_3$, PbTiO$_3$, LiNbO$_3$, and BiFeO$_3$ using first principles calculations. We find that while the strain dependence of the…
Currently used methods for the description of thermodynamics of ferroelectric thin films (Landau theory or ab initio based Monte-Carlo simulations) are based on an energy expansion in terms of internal degrees of freedom. It was shown that…
Based on first-principles and model calculations we investigate the effect of polar interfaces on the ferroelectric stability of thin-film ferroelectrics. As a representative model, we consider a TiO2-terminated BaTiO3 film with LaO…
Mechanical displacement in commonly used piezoelectric materials is typically restricted to linear or biaxial in nature and to a few percent of the material dimensions. Here, we show that free-standing BaTiO$_3$ membranes exhibit…
A phenomenological theory has been proposed for the diffusionless structural phase transitions in crystalline solids here. It has been found that for BaTiO3 single crystal, both the phase transitions and the crystal structures can be…
Al2O3 thin films have been deposited at substrate temperatures between 500{\deg}C to 600{\deg}C by reactive magnetron sputtering using an additional arbitrary substrate bias to tailor the energy distribution of the incident ions. The films…