Atomic sublattice decomposition of piezoelectric response in tetragonal PbTiO3, BaTiO3, and KNbO3 Jing Shi,1,2 Ilya Grinberg,2 Xiaoli Wang,1,* and Andrew M. Rappe2,† 1MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China 2The Makineni Theoretical Laboratories, Department of Chemi...

A complete mapping in the Brillouin zone of the structural instability associated with the ferroelectric phase transitions of KNbO3 has been obtained by first-principles calculations using a linear response approach. The wavevector dependence of the instability reveals pronounced two-dimensional character, which corresponds to chains oriented along 〈100〉 directions of displaced Nb atoms. The re...

We measure second-order nonlinear coefficients using optical parametric amplification and second-harmonic generation over a range of wavelengths for the crystals KNbO3, KTiOPO4, KTiOAsO4, LiNbO3, LiIO3, b-BaB2O4, KH2PO4, and LiB3O5. Combining our new measurements with previously reported values, we compare the wavelength variation of individual dijk’s with Miller scaling, and we conclude that M...

We have studied X-ray luminescence of KNbO3 single crystal. The 575 nm luminescence band has been studied in the temperature range of 15±45 K. The quenching parameters were found to be Q ˆ 12 3 meV and m ˆ 4 10 sÿ1. No luminescence has been observed under heavy ion excitation (Kr ions, 8.63 MeV/amu) even at 15 K. Ó 2000 Elsevier Science B.V. All rights reserved. PACS: 78.60.-b

In this study, we demonstrate the effects of surfactants on morphology Nb2C MXene-derived ferroelectric KNbO3 crystals. We synthesized plate-like crystals using MXene and KOH as niobium potassium sources, respectively, sodium dodecyl sulfate surfactant. addition, conducted same hydrothermal process for benzyltriethylammonium chloride a surfactant; found that final product exhibits bulk morpholo...

When exploring new ferroelectric materials computationally, it is necessary to consider the temperature dependence and physical properties of structure. In present study, we used a classical molecular dynamics simulation investigate phase transitions during high-temperature annealing KNbO3. The results revealed that supercell larger than 8 × required reproduce clearly. We also attempted establi...

Recent work suggested that head-to-head and tail-to-tail domain walls could be induced to form in ferroelectric superlattices by introducing compensating “delta doping” layers via chemical substitution in specified atomic planes Phys. Rev. B 73, 020103 R 2006 . Here we investigate a variation in this approach in which superlattices are formed of alternately stacked groups of II-IV and I-V perov...