Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnetic NiPS3 thin film
Abstract
In this work, we study the thickness dependence of the electronic, magnetic, and optical properties of a NiPS3 thin film, which is an antiferromagnetic charge-transfer insulator. Utilizing state-of-the-art advanced density functionals, we find the antiferromagnetic zigzag order, the band gap, and the main peaks in the dielectric tensor are all in good agreement with the corresponding experimental values. Upon thinning, the zigzag antiferromagnetic order becomes virtually degenerate with a competing Néel order, consistent with the suppression of long-range order observed by Raman spectroscopy due to strong magnetic fluctuations. Additionally, due to the robustness of the electronic band gap observed by spectroscopic ellipsometry measurements above TN, we suggest that the persistence of the band gap is driven by strong electronic correlations. Other systematic changes in electronic dispersion, effective mass, and Kerr angle with thickness are also discussed. Finally, an applied external electric field is found to suppress the band gap by up to 13%, until precipitating an insulator-metal transition at a critical field value of 0.7 eV/Å.
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1711387
- Report Number(s):
- LA-UR-20-22026
Journal ID: ISSN 2469-9950; TRN: US2204650
- Grant/Contract Number:
- 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 102; Journal Issue: 7; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Lane, Christopher A., and Zhu, Jianxin. Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnetic NiPS3 thin film. United States: N. p., 2020.
Web. doi:10.1103/physrevb.102.075124.
Lane, Christopher A., & Zhu, Jianxin. Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnetic NiPS3 thin film. United States. https://doi.org/10.1103/physrevb.102.075124
Lane, Christopher A., and Zhu, Jianxin. Mon .
"Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnetic NiPS3 thin film". United States. https://doi.org/10.1103/physrevb.102.075124. https://www.osti.gov/servlets/purl/1711387.
@article{osti_1711387,
title = {Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnetic NiPS3 thin film},
author = {Lane, Christopher A. and Zhu, Jianxin},
abstractNote = {In this work, we study the thickness dependence of the electronic, magnetic, and optical properties of a NiPS3 thin film, which is an antiferromagnetic charge-transfer insulator. Utilizing state-of-the-art advanced density functionals, we find the antiferromagnetic zigzag order, the band gap, and the main peaks in the dielectric tensor are all in good agreement with the corresponding experimental values. Upon thinning, the zigzag antiferromagnetic order becomes virtually degenerate with a competing Néel order, consistent with the suppression of long-range order observed by Raman spectroscopy due to strong magnetic fluctuations. Additionally, due to the robustness of the electronic band gap observed by spectroscopic ellipsometry measurements above TN, we suggest that the persistence of the band gap is driven by strong electronic correlations. Other systematic changes in electronic dispersion, effective mass, and Kerr angle with thickness are also discussed. Finally, an applied external electric field is found to suppress the band gap by up to 13%, until precipitating an insulator-metal transition at a critical field value of 0.7 eV/Å.},
doi = {10.1103/physrevb.102.075124},
journal = {Physical Review B},
number = 7,
volume = 102,
place = {United States},
year = {Mon Aug 17 00:00:00 EDT 2020},
month = {Mon Aug 17 00:00:00 EDT 2020}
}
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