Mott localization in the van der Waals crystal CrI3: A GGA+DMFT study

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

doi:10.1103/physrevb.102.195130

Mott localization in the van der Waals crystal CrI₃: A GGA+DMFT study

Journal Article · Tue Nov 17 00:00:00 EST 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.102.195130· OSTI ID:1823404

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

Federal Univ. of Mato Grosso (Brazil). Inst. of Physics; Leibniz Institute for Solid State and Materials Research, Dresden (Germany)
Federal Univ. of Mato Grosso (Brazil). Inst. of Physics
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS); Univ. of Houston, TX (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
Univ. of Houston, TX (United States); Univ. of Houston, TX (United States). Texas Center for Superconductivity

Using the generalized gradient approximation plus dynamical mean-field theory (GGA+DMFT) we confirm the importance of multi-orbital dynamical correlations in determining the paramagnetic insulating state of CrI₃. Furthermore, while the ferromagnetic phase reveals weak electronic correlation effects due to strong spin-orbital polarization, the Mott insulating state of paramagnetic CrI₃ crystal is shown to be driven by the interplay between orbital-dependent one-electron lineshape and multi-orbital electronic interactions. To probe the paramagnetic Mott insulating state we performed x-ray absorption spectroscopy (XAS) measurements for the two structural phases of CrI₃. Our study is relevant to understanding the orbital-selective electronic structure reconstruction of Mott insulators and should be applicable to other van der Waals bonded materials from bulk to the ultrathin limit.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: CNPq; USDOE Office of Science (SC), High Energy Physics (HEP)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1823404

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 19 Vol. 102; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Mott localization in the van der Waals crystal CrI3: A GGA+DMFT study

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