Ca掺杂对YBa2Cu3O7-δ超导块材性能影响的研究

用固相反应法制备了掺杂 Ca和不掺杂 Ca的 Y1 - x Cax Ba2 Cu3O7-δ超导块材。主要研究了 Ca掺杂对 Y1 - xCax Ba2 Cu3O7-δ(x≤ 0 .3)超导体性能的影响 ,采用标准四引线法测量了样品的 R - T和 I - V曲线。实验结果表明 :在YBCO超导体中掺杂适量的 Ca后临界温度 TC有所下降 ,样品的临界电流 IC有所增加 ,弱磁场下的 IC- H曲线下降幅度很平稳 ,这表明适量的 Ca掺杂有利于改善 YBCO超导体的临界电流性能     

Ca掺杂MgF2光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了Ca掺杂MgF2晶体的几何结构、电子结构以及光学性质.结果表明:适量比例的Ca掺杂导致MgF2晶体禁带宽度变窄.在一定能量范围内,Ca掺杂对MgF2晶体的介电常数和吸收系数有调制作用,吸收系数增加有利于光生电子-空穴对的有效分离,提高了MgF2光催化效率,揭示了Ca掺杂MgF2体系在光催化方面的潜在应用.     

Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method

Using first-principles density functional theory calculations within the generalised gradient approximation (GGA) as well as GGA+U method we study Ca-doped α-Cr₂O₃ crystal. Structural, electronic and magnetic properties due to the singular impurity incorporation have been investigated and discussed in detail. Atomic shifts as well as computed Bader charges on atoms imply the importance of ionic nature in the atomic interactions in chromium oxide. The study improves our knowledge on how the crystalline lattice reacts on the presence of a Ca dopant. According to our research it is found that Ca impurity incorporation produces some local changes upon the electronic band structure of the material without occurrence of local states within the band-gap. It is found that Ca incorporation produces change in magnetic behaviour of the crystal: it becomes ferromagnetic.