Nd doped multiferroic BiFeO3 (Bi0.94Nd0.06FeO3 (BNF)) nanotubes were successfully synthesized by a sol-gel template method.Electron microscopy investigations exhibited that these nanotubes had straight and smooth profile with diameters of about 200 nm and wall thickness of about 20 nm.A perovskite-type structure of BNF was confirmed in the nanotubes by high-resolution transmission electron microscopy and selected area electron diffraction analysis.These nanotubes had high resistivity.The dielectric constant and dielectric loss of the nanotubes were 126 and 0.040 at 1 MHz, respectively.The ferroelectric properties of these BNF nanotubes were demonstrated with a remnant polarization of 48 μC/cm2 and a coercive electric field of 163 kV/cm.
WANG JingLI MeiYaLIU XiaoLianPEI LingLIU JunYU BenFangZHAO XingZhong
Benchmark calculations on the molar atomization enthalpy, geometry, and vibrational frequencies of uranium hexafluoride （UF6） have been performed by using relativistic density functional theory （DFT） with various levels of relativistic effects, different types of basis sets, and exchange-correlation functionals. Scalar relativistic effects are shown to be critical for the structural properties. The spin-orbit coupling effects are important for the calculated energies, but are much less important for other calculated ground-state properties of closed-shell UF6. We conclude through systematic investigations that ZORA- and RECP-based relativistic DPT methods are both appropriate for incorporating relativistic effects. Comparisons of different types of basis sets （Slater, Gaussian, and plane-wave types） and various levels of theoretical approximation of the exchange-correlation functionals were also made.
Ferroelectric Bi3.25La0.75Ti3O12 (BLT) and Bi3.15Nd0.85Ti3O12 (BNT) thin films were fab- ricated on Pt/TiO2/SiO2/Si (100) substrates by a modified sol-gel technique. X-ray diffraction indicated that these films were of single phase with random polycrystal- line orientations. The surface morphologies of the films were observed by scanning electron microscope, showing uniform, dense films with grain size of 50―100 nm. Well-saturated hysteresis loops of the films were obtained in metal-ferroelectric- metal type capacitors with Cu top electrodes at an applied voltage of 400 kV/cm, giving the remanent polarization (2Pr) and coercive field (2Ec) values of the films of 25.1 μC/cm2 and 203 kV/cm for BLT, and 44.2 μC/cm2 and 296 kV/cm for BNT, re- spectively. Moreover, these capacitors did not show fatigue behaviors after up to 1.75×1010 switching cycles at the test frequency of 1 MHz, suggesting a fatigue-free character. The influences of the La3+ and Nd3+ doping on the properties of the films were comparatively discussed.
LI MeiYa1,2, PEI Ling1, LIU Jun1, YU BenFang1, GUO DongYun1, SUN XiaoHua3 & ZHAO XingZhong1,2 1 Department of Electronic Science and Technology, School of Physical Science and Technology, Wuhan University, Wuhan 430072, China
