The nature of the two-peak structure in NiO valence band photoemission

2019/08/15 by Byungkyun Kang, Kang, Byungkyun, Sangkook Choi +1 · 1 citation
Materials Science · Engineering · #Ga2O3 and related materials #Transition Metal Oxide Nanomaterials #Gas Sensing Nanomaterials and Sensors

paper · pdf · doi:10.48550/arxiv.1908.05643

Abstract

In spite of extensive studies on NiO and their accomplishments, the rich physics still raises unsolved physical problems. In particular, the nature of the two-peak structure in the valence band photoemission spectra is still controversial. By using ab initio LQSGW+DMFT, the two-peak structure is shown to be driven by the concerted effect of antiferromagnetic ordering and intersite electron hopping. Magnetic ordering in the Ni-e_g orbitals splits majority- and minority-spin Ni-t_2g levels due to local Hund's coupling. Strong hybridization between O-p and Ni-e_g, a signature of the Zhang-Rice bound state formation, boosts oxygen-mediated intersite Ni-e_g orbital hopping, resulting in the enhancement of majority-spin Ni t_2g-e_g splitting. Interestingly, these two splittings of distinct physical origins match and give rise to the observed two-peak structure in NiO. Our new understanding should be useful in designing advanced devices based on the NiO for the hole transport.

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