Electronic structure of rhombohedral Cr X3 (X = Br,&nbsp;Cl,&nbsp;I) van der Waals crystals

Craco, L.; Carara, S. S.; Shao, Y. -C.; Chuang, Y. -D.; Freelon, B.

doi:10.1103/physrevb.103.235119

Electronic structure of rhombohedral Cr X₃ (X = Br, Cl, I) van der Waals crystals

Journal Article · Thu Jun 10 00:00:00 EDT 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.103.235119· OSTI ID:1821880

Craco, L. ^[1]; Carara, S. S. ^[2]; Shao, Y. -C. ^[3]; Chuang, Y. -D. ^[4]; ^[5]

Federal Univ. of Mato Grosso (Brazil); Leibniz Inst. for Solid State and Materials Research Dresden (Germany)
Federal Univ. of Mato Grosso (Brazil)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of Houston, TX (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of Houston, TX (United States)

We perform a comprehensive analysis of both the chemical and correlated electronic structure reconstruction of rhombohedral Cr X₃ (X = Br, Cl, I) van der Waals bulk crystals. Using the generalized gradient approximation (GGA) plus dynamical mean-field theory we explicitly demonstrate the importance of local dynamical correlations for a consistent understanding of emergent Kondo quasiparticles and Mott localized electronic states, showing the interplay between material-dependent one-electron GGA line-shape and multiorbital electronic interactions. To probe the correlated paramagnetic electronic state we performed x-ray absorption spectroscopy measurements for CrCl₃ and CrBr₃ bulk crystals. Furthermore, our correlated many-body study is relevant to understanding the electronic structure reconstruction of paramagnetic Cr-trihalide crystals and should be widely applicable to other van der Waals magnetic materials.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1821880

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 23 Vol. 103; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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