Related papers: Electromechanical behavior of BaTiO3 from first pr…
We study the impact of thermal hysteresis at the first-order structural/ferroelectric phase transitions on the electrocaloric response in bulk BaTiO$_3$ by performing molecular dynamics simulations for a first-principles-based effective…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
We investigate the effect of epitaxial strain on the electrocaloric effect (ECE) in BaTiO$_3$ by means of ab initio based molecular dynamics simulations. We show that tensile strain can be used to optimize the operation range for ferroic…
The phase-transition sequence of a ferroelectric perovskite such as BaTiO_3 can be simulated by computing the statistical mechanics of a first-principles derived effective Hamiltonian [Zhong, Vanderbilt and Rabe, Phys. Rev. Lett. 73, 1861…
We investigate the multi-domain structures in the tetragonal and orthorhombic phases of BaTiO$_3$ and the impact of the presence of domain walls on the intermediary phase transition. We focus on the change in the transition temperatures…
The various approximations used in the construction of a first-principles effective Hamiltonian for BaTiO3, and their effects on the calculated transition temperatures, are discussed. An effective Hamiltonian for BaTiO3 is constructed not…
We report observation of 90-degree ferroelectric domain structures in transmission electron microscopy (TEM) of epitaxially-grown films of PbTiO3. Using molecular dynamics (MD) simulations based on first-principles effective Hamiltonian of…
A method for the calculation of the temperature dependence of dielectric and piezoelectric responses, based on the use of a first-principles effective Hamiltonian, is described. Results are presented for the ferroelectric perovskite PbTiO3.…
We present molecular dynamics simulations of a realistic model of an ultrathin film of BaTiO$_3$ sandwiched between short-circuited electrodes to determine and understand effects of film thickness, epitaxial strain and the nature of…
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…
Highly-strained BiFeO3 exhibits a "tetragonal-like, monoclinic" crystal structure found only in epitaxial films (with an out-of-plane lattice parameter exceeding the in-plane value by >20%). Previous work has shown that this phase is…
Ferroelectric materials are the core of common technologies, such as medical ultrasound, mobile-phone antennae and low-power memory devices. The technological interest in ferroelectrics stems from the existence of switchable mesoscale…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
Proximity to phase transitions (PTs) is frequently responsible for the largest dielectric susceptibilities in ferroelectrics. The impracticality of using temperature as a control parameter to reach those large responses has motivated the…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…
Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…
Ferroelectric charged domain walls are known for their high electrical conductivity, making them promising candidates for applications in modern electronics. A remarkably high conductivity and nominal charge density has been found in the…
Neutron diffraction experiments of TmFeO$_3$ single crystals were performed in the external magnetic fields. The field along $c$-axis increases temperature of spin-reorientation transition $T_{SR}$ from phase ${\Gamma}4$ to ${\Gamma}2$.…
The dynamical processes associated with electric field manipulation of the polarization in a ferroelectric remain largely unknown but fundamentally determine the speed and functionality of ferroelectric materials and devices. Here we apply…