Weakness of Correlation Effect Manifestation in BaNi$_2$As$_2$: ARPES and LDA+DMFT study
| Autor: | Pavlov, N. S., Kim, T. K., Yaresko, A., Choi, Ki-Young, Nekrasov, I. A., Evtushinsky, D. V. |
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| Rok vydání: | 2019 |
| Předmět: | |
| Zdroj: | J. Phys. Chem. C 2021, 125, 51, 28075-28087 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1021/acs.jpcc.1c08142 |
| Popis: | The electronic spectral function of BaNi$_2$As$_2$ is investigated using both the angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation together with dynamical mean-field theory (LDA+DMFT). In contrast to well studied isostructural iron arsenide high temperature superconductors, the BaNi$_2$As$_2$ demonstrate weak correlation effects although Ni-3d elections have even lager on-site interaction than Fe-3d ones. LDA+DMFT effective mass enhancement for bands crossing the Fermi level is found to be only about $1.2$ which agrees well with ARPES data. This reduction of the correlation manifestation with respect to iron pnictides comes from the increase of 3d-orbital filling, when going from Fe to Ni. The electron correlations cause remarkable reconstruction of the bare BaNi$_2$As$_2$ LDA band structure below $-0.8$ eV due to self-energy effect. A simplified toy model to understand weakness of correlation effects in BaNi$_2$As$_2$ and to describe the LDA+DMFT self-energy shape is discussed. For more realistic comparison of LDA+DMFT spectral function maps with ARPES data we take into account several experimental features: the photoemission cross-section, the experimental energy and angular resolutions and the photo-hole lifetime effects. Thus presented here LDA+DMFT calculations with experimental features included provide nearly qualitative agreement with ARPES data and assure the observation of a dramatic apparent decrease of the correlation strength compared to the Fe compounds. Comment: 31 pages, 10 figures |
| Databáze: | arXiv |
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