H掺杂α-Fe2O3的第一性原理研究

α-Fe₂O₃是一种重要的磁性半导体材料, 在电子器件中应用广泛, 具有重要的研究意义. 本文基于密度泛函理论, 采用GGA+U方法, 应用第一性原理对间隙H掺杂前后的六方相α-Fe₂O₃的晶格常数、态密度、Bader 电荷分布进行了计算分析. 研究了U值对结果的影响, 发现U=6 eV时, 体相α-Fe₂O₃的晶胞平衡体积、Fe原子磁矩、带隙值与实验值最符合. 在选取合适U值后, 第一性原理计算结果表明, H掺杂后, 间隙H部分被氧化, 其最近邻的Fe 和O部分被还原, H和O有一定程度的成键. 在费米面附近, 出现了新的杂化能级, 杂化能级扩展了价带顶的宽度, 同时导带底下移, 引起带隙减小, 表明H掺杂是一种有效的能带结构调控方法.     

Study on reaction mechanism of YBa2Cu3O7-x film by TFA-MOD process

This paper systematically investigates the intermediate phases of YBa2Cu3O7-x (YBCO) film prepared by metalorganic deposition method using trifluoroacetates (TFA-MOD). According to x-ray diffraction and Raman analyses, the precursor film decomposed in a mixture of BaF2, Y2O3 and CuO after the pyrolysis process. Then these intermediate phases converted into tetragonal YBa2Cu3O6.5 at about 725°C. The influence of water vapour pressure on the YBa2Cu3O7-x film growth on LaAlO3 single-crystal substrates was also studied. The films prepared at low water vapour pressures (40-140 hPa) showed poor electrical performance due to the a-axis grain structure and impurity phases. However, the films prepared at 190 hPa exhibited the highest critical temperature of 90 K and the highest Jc of 3.8 MA/cm2, which was attributed to the formation of a purer YBCO phase and stronger biaxial texture.     

氢在电镀锌层中的扩散渗透性的研究

针对氢在镀锌层中的扩散渗透性，采用电化学氢渗透技术对Ｆｅ／电镀Ｚｎ双层试样进行了研究．得到了镀锌层的厚度对镀层氢扩散系数以及氢稳态渗透通量的影响方式．研究结果表明，电镀锌层中氢扩散系数约为１０－１１ｃｍ２·ｓ－１数量级，镀锌层能够阻滞氢的扩散渗透．相应地，随镀层厚度增大，试样氢稳态渗透通量和氢有效扩散系数减小