Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstr. 20, 01069 Dresden, Germany.
Sci Rep. 2011;1:65. doi: 10.1038/srep00065. Epub 2011 Aug 16.
It has long been argued that the minimal model to describe the low-energy physics of the high T(c) superconducting cuprates must include copper states of other symmetries besides the canonical [see text] one, in particular the [see text] orbital. Experimental and theoretical estimates of the energy splitting of these states vary widely. With a novel ab initio quantum chemical computational scheme we determine these energies for a range of copper-oxides and -oxychlorides, determine trends with the apical Cu-ligand distances and find excellent agreement with recent Resonant Inelastic X-ray Scattering measurements, available for La(2)CuO(4), Sr(2)CuO(2)Cl(2), and CaCuO(2).
长期以来，人们一直认为，要描述高温超导 cuprates 的低能物理，最小模型必须包括除规范[参见正文]之外的其他对称性的铜态，特别是[参见正文]轨道。这些状态的能量分裂的实验和理论估计差异很大。我们采用一种新颖的从头算量子化学计算方案，针对一系列铜氧化物和氧氯化物确定了这些能量，确定了与顶端 Cu-配体距离的趋势，并与最近的共振非弹性 X 射线散射测量结果（适用于 La(2)CuO(4)、Sr(2)CuO(2)Cl(2)和 CaCuO(2)）非常吻合。
