Synthesis and Properties of Ferroelectric Nanotubes and Nanowires: A Review

All-Mechanical Polarization Control and Anomalous (Electro)Mechanical Responses in Ferroelectric Nanowires

“…In this work we simulate nanowire under realistic open-circuit boundary conditions which is achieved by screening 10% of the surface charge (β = 0.1). Such conditions are known to result in the polarization aligned along the nanowire’s axis which occurs most often in experimental settings . Note that for this study the exact percentage of the surface charge compensation is not important as long as it confines the polarization to the axial direction and can range from 0 to 85% .…”

“…To reach our aims we used a first-principles-based atomistic approach to simulate PbTiO 3 nanowire with a square cross section of 4.8 nm lateral size grown along the [001] pseudocubic direction. Such a model represents ultrathin perovskite nanowires grown experimentally. − For example, PbTiO 3 nanowires with square cross section and diameters ranging from 20 to 500 nm were synthesized in the work by Wang et al, while 35–400 nm square cross section PbTiO 3 nanorods were reported in ref . Single crystalline BaTiO 3 nanowires with a principle axis along the nanowire length and diameters ranging from 3 to 100 nm have been reported .…”

“…Such conditions are known to result in the polarization aligned along the nanowire's axis 34 which occurs most often in experimental settings. 28 Note that for this study the exact percentage of the surface charge compensation is not important as long as it confines the polarization to the axial direction and can range from 0 to 85%. 34 We also carried out some simulations for bulk which was modeled by 12 × 12 × 12 supercell periodic along all three Cartesian directions.…”

“…From annealing simulations we found that under chosen electrical boundary conditions the nanowire develops the polarization along the axial direction below the computational Curie temperature of 540 K which is in agreement with the previous studies. 17,28,34 The direction of polarization is confined to the axial direction in this case due to a large depolarizing field associated with other polarization directions. We begin by considering evolution of the axial polarization and strain under quasi-static application of the uniaxial stress.…”