Site occupancy effects of Mg impurities in BaTiO3

Machado, R.; Loreto, A. Di; Frattini, A.; Sepliarsky, M.; Stachiotti, M. G.

doi:10.1016/j.jallcom.2019.151847

Cited by 10 publications

(1 citation statement)

References 36 publications

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“…Models based on interatomic potentials are computationally efficient for the simulation of finite-temperature properties in systems with a large number of atoms. In particular, a shell model approach with parameters fitted to first-principle results has been extensively used to study ferroelectric oxides [44][45][46]. In the shell model, atoms are thought to consist of an ion core coupled to an "electronic" shell in order to include its electronic polarization.…”

Section: Atomistic Simulationsmentioning

confidence: 99%

Phase Diagram of a Strained Ferroelectric Nanowire

et al. 2022

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Ferroelectric materials manifest unique dielectric, ferroelastic, and piezoelectric properties. A targeted design of ferroelectrics at the nanoscale is not only of fundamental appeal but holds the highest potential for applications. Compared to two-dimensional nanostructures such as thin films and superlattices, one-dimensional ferroelectric nanowires are investigated to a much lesser extent. Here, we reveal a variety of the topological polarization states, particularly the vortex and helical chiral phases, in loaded ferroelectric nanowires, which enable us to complete the strain–temperature phase diagram of the one-dimensional ferroelectrics. These phases are of prime importance for optoelectronics and quantum communication technologies.

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Section: Atomistic Simulationsmentioning

confidence: 99%