Electro-optic properties of ZrO2 , HfO2 , and LiNbO3 ferroelectric phases: A comparative density functional study

Ferroelectric ZrO2 phases from infrared spectroscopy

“…[58][59][60] for O and Zr, respectively, in our calculations for ZrO 2 . We utilized the three-parameter, Lee-Yang-Parr exchange-correlation (B3LYP) hybrid functional, 61,62 known to provide accurate vibrational frequencies, 19,63 relying on all-electron density functional theory (DFT) calculations. The calculations were performed using an 8 Â 8 Â 8 Monkhorst-Pack scheme 64 for the k-point mesh in the Brillouin zone (BZ).…”

“…The band that differs the most from the t phase is the one located at 230 cm À1 . It should be noted that the IR absorbance given for the r phase was computed at the experimental volume to obtain only real phonon frequencies, with pressure applied to the unit cell, as this phase is unstable at the optimized volume 19 (see also Fig. S2, ESI †).…”

“…15,16 HfO 2 and ZrO 2 were also considered for nonlinear optical applications, as they are compatible with silicon photonics. [17][18][19][20] Indeed, one of the major advantages of these materials is their compatibility with silicon technology, making them highly scalable. 6,21 As the interest in HfO 2 and ZrO 2 -based ferroelectric materials for future applications follows an exponential growth, it is crucial to understand the origin of the ferroelectric phase.…”

Potential of ZrO2 and HfO2 materials for nonlinear optical applications: First-principles study and experimental challenges

“…It is worth noting that the r 33 coefficient in LNO is approximately three times larger than the r 33 coefficient in o-ZrO 2 (32 pm/V versus 12 pm/V). 37 While for r 13 coefficient, o-ZrO 2 has a value close to the one of LNO (12 pm/V versus 10 pm/V). 40,41 Experimentally, two studies conducted by Kindo et al investigated the EO coefficients of Y 2 O 3 -doped HfO 2 .…”

“…Lee-Yang-Parr exchange-correlation functional (B3LYP) was used in these calculations, as it was shown to accurately reproduce the EO coefficients of LiNbO 3 material. 37 Regarding the experimental part, all our thin films were grown by pulsed laser deposition (PLD) on La 0.7 Sr 0.3 MnO 3buffered DyScO 3 (110) substrate (LSMO/DSO). A laser fluence of 1.2 J/cm 2 (wavelength of 248 nm), a repetition rate of 2 Hz, and a growth temperature of 760 °C were used for all depositions.…”