%0 Journal Article %T 同时具有CuO2层和Fe2Se2O层的新型结构Pr4CuO7Fe2Se2的设计与电子结构研究<br>Design and electronic structure calculation of a new multiband structure Pr4CuO7Fe2Se2 whit CuO2 layer and Fe2Se2O layer %A 高博 %J 原子与分子物理学报 %D 2016 %X 铜氧化物高温超导体和铁基高温超导体的发现，打破了基于电声耦合机理的BCS所预测的超导转变温度极限，使得人们对于超导材料的研究进入新的阶段。两者具有相似的层状结构，在掺杂引入载流子的情况下能够产生超导现象。本文报道基于已有的铜氧化物超导体Pr2CuO4和具有类超导体结构的Pr2O3Fe2Se2系列化合物，设计出一系列超导候选材料Pr4CuO7Fe2Se2，并对其电子结构进行了基于密度泛函理论的第一性原理计算研究。计算的能带结构和态密度表明，Pr4CuO7Fe2Se2整体表现出弱导电性，与已有超导体类似；具有明显的各项异性，同样为层状结构，Fe2Se2O层和CuO2层均表现出导电性，被Pr2O2层分离开，其中费米能级附近Fe2Se2O层对态密度的贡献较大，Pr2O2层几乎导电性，z轴方向则表现出绝缘体特性。新设计结构的整体表现如同Pr2CuO4和Pr2O3Fe2Se2的结合，但是CuO2层和Fe2Se2O层的活跃能级区域又有所不同，这就使得同一环境下，单一物质中，对比研究两种层状结构的物理表现成为一种可能。<br>The discoveries of the high-Tc cuprates and Fe-based superconductor open a new chapter in the superconductivity field. Both of these materials have similar structures, and by partially substituting some of the element, we introduced holes or electrons into these systems and found superconductivity. Based on two fully investigated materials Pr2CuO4 and Pr2O3Fe2Se2, we designed a new structure, Pr4CuO7Fe2Se2 , which contains both CuO2 layers and Fe2Se2O layers separated by intercalated Pr2O2 layers, and carry out a first-principle calculation. The calculated local electronic density of states and band structures show that both Cu and Fe bands cross the Fermi surface, just like existing cuprates and Fe-based superconductors. It’s a typical multiband structure with a very strong anisotropy, which shows conductivity in CuO2 layer and Fe2Se2O layer, but not in Pr2O2 layer. It expresses insulativity along the c axis. The electronic properties of the new designed structure seem like an incorporation of Pr2CuO4 and Pr2O3Fe2Se2, but the active range of CuO2 layer and that of Fe2Se2O layer in energy bands are not quite coincident, which make it possible to investigate the two special layers in one material, under the same condition. %K 超导电性 %K 第一性原理计算 %K 结构设计 %K LSDA+U< %K br> %K Superconductivity %K First-principles calculation %K Structure design %K LSDA+U %U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=16018&flag=1