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The adsorption and dissociation of oxygen molecule on Ti3Al (0001) surface have been investigated by density functional theory (DFT) with the generalized gradient approximation (GGA). All possible adsorption sites including nine vertical and fifteen parallel sites of O2 are considered on Ti3Al (0001) surface. It is found that all oxygen molecules dissociate except for three vertical adsorption sites after structure optimization. This indicates that oxygen molecules prefer to dissociate on the junction site between Ti and Al atoms. Oxygen atoms coming from dissociation of oxygen molecule tend to occupy the most stable adsorption sites of the Ti3Al (0001) surface. The distance of O–O is related to the surface dissociation distance of Ti3Al (0001) surface. The valence electron localization function (ELF) and projected density of states (DOS) show that the bonds of O–O are breakaway at parallel adsorption end structures. [ABSTRACT FROM AUTHOR]

Polycrystalline Bi0.975La0.025Fe0.975Ni0.025O3 (BLFNO) film is fabricated on Pt/Ti/SiO2/Si(111) substrate by sol-gel method. It is found that the well-crystallized BLFNO film is polycrystalline, and the Pt/BLFNO/Pt capacitor possesses good ferroelectric properties with remnant polarization of 74 μC/cm2 at electric field of 833 kV/cm. Moreover, it is also found measurement temperature ranging from 100 to 300 K. The leakage density of the Pt/BLFNO/Pt capacitor satisfies space-charge-limited conduction (SCLC) at that the leakage current density of the Pt/BLFNO/Pt capacitor increases with the increase of higher electric field and shows little dependence on voltage polarity and temperature, but shows polarity and temperature dependence at lower applied electric field. With temperature increasing from 100 to 300 K at lower applied electric field, the most likely conduction mechanism is from Ohmic behavior to SCLC for positive biases, but no clear dominant mechanism for negative biases is shown. [ABSTRACT FROM AUTHOR]