A combined Quantum Monte Carlo and DFT study of the strain response and magnetic properties of two-dimensional (2D) 1T-VSe₂ with charge density wave
dc.contributor.author | Wines, Daniel | |
dc.contributor.author | Ibrahim, Akram | |
dc.contributor.author | Gudibandla, Nishwanth | |
dc.contributor.author | Adel, Tehseen | |
dc.contributor.author | Abel, Frank M. | |
dc.contributor.author | Jois, Sharadh | |
dc.contributor.author | Saritas, Kayahan | |
dc.contributor.author | Krogel, Jaron T. | |
dc.contributor.author | Yin, Li | |
dc.contributor.author | Berlijn, Tom | |
dc.contributor.author | Hanbicki, Aubrey T. | |
dc.contributor.author | Stephen, Gregory M. | |
dc.contributor.author | Friedman, Adam L. | |
dc.contributor.author | Krylyuk, Sergiy | |
dc.contributor.author | Davydov, Albert | |
dc.contributor.author | Donovan, Brian | |
dc.contributor.author | Jamer, Michelle E. | |
dc.contributor.author | Walker, Angela R. Hight | |
dc.contributor.author | Choudhary, Kamal | |
dc.contributor.author | Tavazza, Francesca | |
dc.contributor.author | Ataca, Can | |
dc.date.accessioned | 2024-11-14T15:18:35Z | |
dc.date.available | 2024-11-14T15:18:35Z | |
dc.date.issued | 2024-09-27 | |
dc.description.abstract | Two-dimensional (2D) 1T-VSe₂ has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states and the interplay between the two. We employed a combined Diffusion Monte Carlo (DMC) and density functional theory (DFT) approach to accurately investigate the magnetic properties and response of strain of monolayer 1T-VSe₂. Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties. We went on to perform Classical Monte Carlo simulations informed by our DMC and DFT results, and found the magnetic transition temperature (Tc) of the undistorted (non-CDW) FM phase to be 228 K and the distorted (CDW) phase to be 68 K. Additionally, we studied the response of biaxial strain on the energetic stability and magnetic properties of various phases of 2D 1T-VSe₂ and found that small amounts of strain can enhance the Tc, suggesting a promising route for engineering and enhancing magnetic behavior. Finally, we synthesized 1T-VSe₂ and performed Raman spectroscopy measurements, which were in close agreement with our calculated results. Our work emphasizes the role of highly accurate DMC methods in advancing the understanding of monolayer 1T-VSe₂ and provides a robust framework for future studies of 2D magnetic materials. | |
dc.description.sponsorship | This work was supported by the National Science Foundation through the Division of Materials Research under NSF Grant No. DMR-2213398. The authors thank the National Institute of Standards and Technology for funding, computational, and data-management resources. Work by N.G. was supported by the National Institute of Standards and Technology Summer Undergraduate Research Fellowship program. Work by K.S. and J.T.K. (discussion, analysis of QMC calculations) was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials. Work by T. B. (discussion, analysis of DFT+U calculations) was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. F.A. and B.D. would like to acknowledge the support of Mr. Peter Morrison and the Office of Naval Research under Contract No. N00014- 21-WX-01248. Research at the United States Naval Academy (M.E.J.) was supported by the Office of Naval Research under Contract No. N0001423WX02132. | |
dc.description.uri | http://arxiv.org/abs/2409.19082 | |
dc.format.extent | 17 pages | |
dc.genre | journal articles | |
dc.genre | preprints | |
dc.identifier | doi:10.13016/m2nwwv-ujxr | |
dc.identifier.uri | https://doi.org/10.48550/arXiv.2409.19082 | |
dc.identifier.uri | http://hdl.handle.net/11603/36938 | |
dc.language.iso | en_US | |
dc.relation.isAvailableAt | The University of Maryland, Baltimore County (UMBC) | |
dc.relation.ispartof | UMBC Faculty Collection | |
dc.relation.ispartof | UMBC Physics Department | |
dc.relation.ispartof | UMBC Student Collection | |
dc.rights | This work was written as part of one of the author's official duties as an Employee of the United States Government and is therefore a work of the United States Government. In accordance with 17 U.S.C. 105, no copyright protection is available for such works under U.S. Law. | |
dc.rights | Public Domain | |
dc.rights.uri | https://creativecommons.org/publicdomain/mark/1.0/ | |
dc.subject | Condensed Matter - Materials Science | |
dc.subject | UMBC Simulation, Theory and Engineering of Advanced Materials Laboratory (STEAM Lab) | |
dc.subject | Condensed Matter - Strongly Correlated Electrons | |
dc.title | A combined Quantum Monte Carlo and DFT study of the strain response and magnetic properties of two-dimensional (2D) 1T-VSe₂ with charge density wave | |
dc.type | Text | |
dcterms.creator | https://orcid.org/0009-0008-7311-7062 | |
dcterms.creator | https://orcid.org/0000-0003-4959-1334 |
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