Refined geometry and frozen phonons in KNbO3

Evaluation of Frozen Phonons Models for Multislice Calculation of TDS

The thermo diffuse scattering (TDS) of electrons results in a diffuse background below the Bragg reflections. Accounting for this background is a key point in quantitative treatment of diffraction data [1], for example: the potential or charge density reconstruction [2]. The recent interest in TDS theories and calculations was caused by a wide spread of high resolution STEM imaging [3], because...

Order-Disorder Behavior in KNbO3 and KNbO3/KTaO3 Solid Solutions and Superlattices by Molecular-Dynamics Simulations

We use molecular-dynamics simulation to examine the order-disorder behavior in pure ferroelectric KNbO3 and in KNbO3-KTaO3 ferroelectric-paraelectric solid solutions and superlattices. We find that the order-disorder behavior is remarkably robust and plays an important role in both the polarization rotation associated with switching of the perfect crystal and in the dynamical behavior of the so...

Refined indications will improve outcomes after frozen elephant trunk surgery.

Fe b 19 99 Structure Optimization and Frozen Phonons in LiNbO

The equilibrium ground-state structure of LiNbO3 in the paraelectric and ferroelectric phases is fully optimized in a first-principles calculation using the full-potential linearized augmented plane wave method. The equilibrium volume, c/a ratio and all (four, in the ferroelectric phase) internal parameters are found to be in good agreement with the experimental data. Frozen phonon calculations...

Blue-light-induced infrared absorption in KNbO3

Owing to its high nonlinearity and low passive losses, KNbO3 has great potential as a medium for efficient frequency doubling and parametric oscillation." 2 For example, KNbO3 has been used successfully for the production of cw blue light by frequency doubling of a dye laser,3 doubling of a semiconductor diode laser,4 and nonlinear mixing of diode and Nd:YAG lasers.5 In recent work we observed ...