利用第一性原理计算研究了超导母体材料SrFe2As2中用Ru原子替代Fe原子引起的自旋密度波压制.尽管Ru和Fe有相同的价电子结构,但是因为Ru的4d能带比Fe的3d能带更扩展,所以这种替代仍然能很明显的改变体系的能带、费米面等电子结构信息.通过第一性原理计算,我们发现在0≤ x≤ 2的掺杂区域,材料的磁性相图可以分为3个区域：（Ⅰ）条纹状反铁磁态（0.0≤ x ≤0.6）;（Ⅱ）低自旋态（0.6≤ x ≤1.0）;（Ⅲ）非磁性态（1.0≤ x2.0）.我们的理论计算结果不仅和实验结果非常完美的符合,同时能很好的解释随着Ru原子替代Fe原子,样品的自旋密度波被压制,超导开始出现.
We present the local density approximate＋Gutzwiller results for the electronic structure of Cal-xSrxVOa. The substitution of Sr2＋ by Ca2＋ reduces the bandwidth, as the V-O-V bond angle decreases from 180° for SrVO3 to about 160° for CaVO3. However, we find that the bandwidth decrease induced by the V-O-V bond angle decrease is smaller as compared to that induced by electron correlation. In correlated electron systems, such as Cal-=Sr=VOa, the correlation effect of 3d electrons plays a leading role in determining the bandwidth. The electron correlation effect and crystal field splitting collaboratively determine whether the compounds will be in a metal state or in a Mort-insulator phase.
The magnetism driven by cation defects in undoped CeO2 bulk and thin films is studied by the density functional theory corrected for on-site Coulomb interactions （DFT＋U） with U = 5 eV for the Ce4f states and U = 7 eV for the O2p states. It is found that the Ce vacancies can induce a magnetic moment of the -4 gB/supercell, which arises mainly from the 2p hole state of the nearest neighbouring O atom （-1μB on per oxygen） to the Ce vacancy. The effect of the methodology is investigated, indicating that U = 7 eV for the O2p state is necessary to obtain the localized O2p hole state in defective ceria with cation vacancies.
