Electronic state calculation of transition-metal oxides by the density functional variational method

基于我们最新发展的电子系统量子关联运动的密度泛函理论，我们对包括过渡金属氧化物在内的强关联电子系统的电子结构进行了计算，对具有较高转变温度的铜酸盐超导体的电子态进行了计算，从理论上发现了一些未知的物质结构。它们被设计成通过替代汞或铊化合物中的元素而被设计成系统，其中我们的理论结果有力地表明了类似的超导行为。我们进一步对超导体进行了电子结构计算，包括α相和碱金属掺杂的苦品中的MnX化合物，以及包括La_2CuO_4在内的磁性材料。我们发现，与实验小组合作的分析允许我们发现和识别新的材料结构，例如，在石墨烯的氢化原子缺陷中实现的关联电子系统。

Based on our newly developed density functional theory giving a representation of quantum correlated motion of the electron system, we performed electronic structure calculations of strongly-correlated electron systems including the transition-metal oxides.Evaluating electronic states of cuprate superconductors with high transition temperatures, we found several unknown material structures theoretically. They are designed as systems by substitution of elements in Hg- or Tl-compounds, where we have theoretical results showing evidences strongly suggesting similar superconducting behavior.We further performed electronic structure calculations of superconductors including MNX compounds in the alpha-phase and alkali-metal-doped picene, and magnetic materials including La2CuO4. We showed that the analysis collaborated with experimental groups allows us to find and to identify novel materials structures, e.g. correlated electron systems realized in hydrogenated atomic defects of graphene.