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

基于我们新发展的密度泛函理论，给出了电子系统量子相关运动的表示，我们进行了包括过渡金属氧化物在内的强相关电子系统的电子结构计算。通过对铜超导体在高转变温度下的电子态进行评价，我们从理论上发现了一些未知的材料结构。它们是通过取代Hg-或tl -化合物中的元素而设计的系统，在这些系统中，我们有理论结果，有力地证明了类似的超导行为。我们进一步进行了超导体的电子结构计算，包括α相的MNX化合物和碱金属掺杂的picene，以及磁性材料La2CuO4。我们发现，与实验组合作的分析使我们能够发现和识别新的材料结构，例如在石墨烯氢化原子缺陷中实现的相关电子系统。

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.