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Symmetry considerations on band filling and first optical transition in NiO

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Abstract

Recent theoretical works on NiO have not agreed upon the nature of the first optical transition. By altering band filling – with highly concentrated O vacancies and Fe impurities – here, the orbital density of states is changed near the Fermi energy. The variation in optical properties, relative to the changes in orbital character, along with group theory analysis of hybridized orbitals, provides new insight when evaluating the first optical transition of NiO. Here, based on density functional theory, the first optical transition is found to have two possibilities – either superexchange site-hopping or a transition from the hybridized eg state to the hybridized a1u state, rather than the intra-atomic transitions which are causing disagreement in the recent literature.

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Authors and Affiliations

  1. Department of Physics, Texas State University, 78666, San Marcos, TX, USA

    John E. Petersen, Luisa M. Scolfaro, Pablo D. Borges & Wilhelmus J. Geerts

  2. Instituto de Ciencias Exatas e Tecnologia, Universidade Federal de Vicosa, Campus de Rio Paranaíba, Rio Paranaíba, 38810-000, MG, Brazil

    Pablo D. Borges

Authors
  1. John E. Petersen
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  2. Luisa M. Scolfaro
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  3. Pablo D. Borges
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  4. Wilhelmus J. Geerts
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Contributions

JEP wrote the bulk of the paper, performed the bulk of the calculations, and made most of the figures. PDB performed the HSE06 calculations at a later date and added the associated text and graph. LMS and WJG were co-PIs of this work. They have helped greatly along the way in terms of scientific advice and direction.

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Correspondence to John E. Petersen.

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Petersen, J.E., Scolfaro, L.M., Borges, P.D. et al. Symmetry considerations on band filling and first optical transition in NiO. Eur. Phys. J. B 92, 232 (2019). https://doi.org/10.1140/epjb/e2019-100363-5

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