Spectrum for nonmagnetic mott insulators from power functional within reduced density matrix functional theory.
Spectrum for nonmagnetic mott insulators from power functional within reduced density matrix functional theory.
复制标题
降密度矩阵泛函理论中的幂函数非磁性莫特绝缘体的谱。
DOI：
--
复制
发表时间：
2015
影响因子：
5.5
通讯作者：
E. Gross
中科院分区：
文献类型：
--
作者：
Yasushi Shinohara;Sangeeta Sharma;S. Shallcross;J. K. Dewhurst;N. Lathiotakis;E. Gross
我们证明了约化密度矩阵泛函理论(RDMFT)与幂泛函相结合，可以成功地处理过渡金属氧化物NiO和MnO的非磁性绝缘态，发现了这两种化合物的带隙单粒子谱。虽然长程自旋有序不是与实验定性一致所必需的，但我们发现，为了与X射线光电子能谱和韧致辐射等色谱数据很好地符合，需要长程自旋有序。我们进一步研究了材料中自然轨道的性质，发现它们表现出显著的Hubbard局域化，因此，与相应的Kohn-Sham轨道相去甚远。这与带状绝缘体Si的情况相反，在带状绝缘体Si中，Kohn-Sham轨道被发现非常接近RDMFT自然轨道。
We demonstrate that reduced density matrix functional theory (RDMFT), in conjunction with the power functional, can successfully treat the nonmagnetic insulating state of the transition metal oxides NiO and MnO, finding for both a gapped single particle spectrum. While long-range spin order is thus not necessary for qualitative agreement with experiment, we find that it is required for good agreement with the X-ray photoemission spectroscopy and Bremsstrahlung isochromat spectroscopy data. We further examine the nature of the natural orbitals in the materials, finding that they display significant Hubbard localization and are, as a consequence, very far from the corresponding Kohn-Sham orbitals. This contrasts with the case of the band insulator Si, in which the Kohn-Sham orbitals are found to be very close to the RDMFT natural orbitals.