The atomic and electron structure of ZrO2

Generation of Realistic Amorphous Al2O3 And ZrO2 Samples By Hybrid Classical and First-Principle Molecular Dynamics Simulations

“…The selected a-ZrO 2 sample has a clear bandgap of ~2.7 eV free from defect states in comparison with previously reported amorphous ~3.2 eV (DFT, =5.32 g/cm 3 ), ~3.4 eV (DFT, =4.86 g/cm 3 ) and experimental 4.7 eV (16)(17)(18)(19) values. This discrepancy with experiment is mainly due to the standard DFT band gap underestimation caused by an inadequate description of the DFT exchange interaction.…”

Resonant Activation of Resistance Switching in Memristors Based on YSZ Films with Au Nanoparticles

“…One can estimate the mean escape time for an electron with the Fermi energy in the Au NP to the Pt electrode as  t ~ 2D/v F T, where v F is velocity of electrons with Fermi energy, D is NP diameter. Taking v F = 1.4 10 6 m/s for Au [18], E Au = 2.5 eV, E Pt = 3.0 eV (see the calculated band picture of the Ta/YSZ:NP-Au/Pt stack presented in figure 5), m = 0.6m 0 [19] (m 0 being the free electron mass), one gets for D = 2 nm  t 2 10 -6 s, that corresponds to the frequency f t = 1/ t ~ 500 kHz. This value matches well to the HF peak position in figure 4a.…”

Effect of γ-Ray irradiation on surface oxidation of ultra high molecular weight polyethylene/zirconia composite prepared byin situ ziegler-natta polymerization

“…In addition to the oxidation, the presence of zirconia could be the other factor that created the O1s spectra on the surface of the composites, because the O1s spectrum of zirconia (ZrO 2 ) around 530 eV is one of the important representatives of the ESCA photoelectron peaks for the stoichiometric analysis of zirconia. 17 In this respect, the result that the intensities of O1s spectra decreased with the increase in the content of zirconia may raise a question. This could be explained by the restricted sampling depth of ESCA.…”