| Autor: |
Wines, Daniel, Tiihonen, Juha, Saritas, Kayahan, Krogel, Jaron, Ataca, Can |
| Rok vydání: |
2023 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| DOI: |
10.1021/acs.jpclett.3c00497 |
| Popis: |
Previous works have controversially claimed near-room temperature ferromagnetism in two-dimensional (2D) VSe$_2$, with conflicting results throughout the literature. These discrepancies in magnetic properties between both phases (T and H phase) of 2D VSe$_2$ are most likely due to the structural parameters being coupled to the magnetic properties. Specifically, both phases have a close lattice match and similar total energies, which makes it difficult to determine which phase is being observed experimentally. In this study, we used a combination of density functional theory (DFT), highly accurate diffusion Monte Carlo (DMC) and a surrogate Hessian line-search optimization technique to resolve the previously reported discrepancy in structural parameters and relative phase stability. With DMC accuracy, we determined the freestanding geometry of both phases and constructed a phase diagram. Our findings demonstrate the successes of the DMC method coupled with the surrogate Hessian structural optimization technique when applied to a 2D magnetic system. |
| Databáze: |
arXiv |
| Externí odkaz: |
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