Local correlations and hole doping in NiO: a dynamical mean field study
J. Kunes, V. I. Anisimov, A. V. Lukoyanov, D. Vollhardt
Abstract
Using a combination of ab initio bandstructure methods and dynamical mean-field theory we study the single-particle spectrum of the prototypical charge-transfer insulator NiO. Good agreement with photoemission and inverse-photoemission spectra is obtained for both stoichiometric and hole-doped systems. In spite of a large Ni-d spectral weight at the top of the valence band the doped holes are found to occupy mainly the ligand p orbitals. Moreover, high hole doping leads to a significant reconstruction of the single-particle spectrum accompanied by a filling of the correlation gap.
Create a lesson
Related papers
Metallogenic quantum criticality: Fermi surface nucleation at transitions between gapped phases
Zhengyan Darius Shi
Exact Stiffness and Dynamical Responses from Fock-Space Fragmentation
Jonah Herzog-Arbeitman, Eslam Khalaf, Zhaoyu Han
A continuous confinement-deconfinement transition in a triangular quantum magnet
Suguru Hosoi, Sejun Park, Michihiro Hirata et al.
Multi-orbital physics in inverse Lieb lattice altermagnets
Mercè Roig, Jannik Gondolf, Andreas Kreisel et al.
3D- (H-theta-phi) magnetic phase diagram of antiferromagnetic metal GdB6 with electron and lattice instability
A. N. Azarevich, A. V. Bogach, T. F. Garipova et al.
Interlayer-engineering of Charge Order Wave Vector in Kagome Metals
Muntafa M. Mahi, Quazi D. M. Khosru, M. Zahid Hasan et al.