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Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe2 with Charge Density Wave States

Journal Article · · ACS Nano
 [1];  [2];  [3];  [4];  [5];  [6];  [7];  [7];  [8];  [9];  [6];  [6];  [6];  [1];  [1];  [10];  [10];  [1];  [1];  [1] more »;  [2] « less
  1. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  2. Univ. of Maryland Baltimore County (UMBC), Baltimore, MD (United States)
  3. Univ. of Maryland Baltimore County (UMBC), Baltimore, MD (United States); National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  4. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); Univ. of Findlay, OH (United States)
  5. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); US Naval Academy, Annapolis, MD (United States)
  6. Laboratory for Physical Sciences, College Park, MD (United States)
  7. Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
  8. Tulane Univ., New Orleans, LA (United States)
  9. Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
  10. US Naval Academy, Annapolis, MD (United States)
+ Show Author Affiliations
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, CDW states, and their responses to strain in monolayer 1T-VSe2. Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties. Here, we performed 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 increase 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, validating our computational approach. 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.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
National Science Foundation (NSF); Office of Naval Research (ONR); US Department of the Navy, Office of Naval Research (ONR); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
Grant/Contract Number:
AC05-00OR22725; SC0024236
OSTI ID:
2573272
Alternate ID(s):
OSTI ID: 2584446
Journal Information:
ACS Nano, Journal Name: ACS Nano Journal Issue: 10 Vol. 19; ISSN 1936-086X; ISSN 1936-0851
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

2D magnets
2D materials
density functional theory
quantum Monte Carlo
strain
strongly correlated materials