Dynamical screening in La2CuO4
Dynamical screening in La2CuO4
复制标题
La2CuO4 中的动态筛选
DOI：
10.1103/physrevb.91.125142
复制
发表时间：
2014
影响因子：
3.7
通讯作者：
F. Aryasetiawan
中科院分区：
文献类型：
--
作者：
P. Werner;R. Sakuma;F. Nilsson;F. Aryasetiawan
我们表明，高 Tc 铜酸盐中 Cu-d 电子之间的库仑相互作用的动态屏蔽很强，并且正确处理这种效应对于电子结构的一致描述至关重要。特别是，我们发现，只有考虑库仑相互作用的频率依赖性以及 p 和 d 电子之间的原子间相互作用，顺磁相中未掺杂的 La2CuO4 的从头计算才能产生绝缘体。我们还确定了 9 eV 屏蔽相互作用中的集体激发，该激发相当集中在铜位点上，并且导致能量为 -13 eV 的卫星结构，位于 p 带下方。
We show that the dynamical screening of the Coulomb interaction among Cu-d electrons in high-Tc cuprates is strong and that a proper treatment of this effect is essential for a consistent description of the electronic structure. In particular, we find that ab initio calculations for undoped La2CuO4 in the paramagnetic phase yield an insulator only if the frequency dependence of the Coulomb interaction and the interatomic interaction between p and d electrons are taken into account. We also identify a collective excitation in the screened interaction at 9 eV, which is rather localized on the copper site, and which is responsible for a satellite structure at energy -13 eV, located below the p bands.