Kim B J, Yu Jaejun, Koh H, Nagai I, Ikeda S I, Oh S-J, Kim C
School of Physics and Center for Strongly Correlated Materials Research, Seoul National University, Seoul, Korea.
Phys Rev Lett. 2006 Sep 8;97(10):106401. doi: 10.1103/PhysRevLett.97.106401. Epub 2006 Sep 7.
Electronic structures of the 4d transition-metal oxide compound Sr2RhO4 are investigated by angle-resolved photoemission spectroscopy and density-functional electronic structure calculations. In the measured Fermi surfaces (FS) of Sr2RhO4, the xy-band FS sheet expected from the well-established results of the FS of Sr2RuO4 is missing, the volume of which should be different only by one additional electron for Sr2RhO4. The apparent contradiction is resolved by a careful analysis of the band structure where the rotation of octahedra results in the hybridization of e(g) and t(2g) states and thus plays a key role in the determination of the electronic structure near EF. The modification of the FS structure due to the distorted lattice is related to the charge transfer among the orbital states and suggested to be relevant to the metal-insulator transition in Ca(2-x)Sr(x)RuO4.
通过角分辨光电子能谱和密度泛函电子结构计算研究了4d过渡金属氧化物化合物Sr2RhO4的电子结构。在测量的Sr2RhO4费米面（FS）中，预期从Sr2RuO4的FS的既定结果中得到的xy带FS片缺失，对于Sr2RhO4，其体积仅应因一个额外电子而有所不同。通过对能带结构的仔细分析解决了这一明显的矛盾，其中八面体的旋转导致e(g)和t(2g)态的杂化，从而在确定费米能级附近的电子结构中起关键作用。由于晶格畸变导致的FS结构的改变与轨道态之间的电荷转移有关，并被认为与Ca(2-x)Sr(x)RuO4中的金属-绝缘体转变有关。
