Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe<sub>2</sub> with Charge Density Wave States

Two-dimensional (2D) 1T-VSe<sub>2</sub> 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-VSe<sub>2</sub>. Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties. We performed classical Monte Carlo simulations informed by our DMC and DFT results and found the magnetic transition temperature (<i>T</i><sub>c</sub>) 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-VSe<sub>2</sub> and found that small amounts of strain can increase the <i>T</i><sub>c</sub>, suggesting a promising route for engineering and enhancing magnetic behavior. Finally, we synthesized 1T-VSe<sub>2</sub> 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-VSe<sub>2</sub> and provides a robust framework for future studies of 2D magnetic materials.

Authors

Institutions

Publication Details

Journal
ACS Nano
Published
2025-03-07
DOI
https://doi.org/10.1021/acsnano.4c15914
Citations
2
Primary Topic
2D Materials and Applications
Type
article
Field-Weighted Citation Impact
1.04

Funders

Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

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

Frank M. Abel, Tehseen Adel, Tom Berlijn, Daniel Wines et al.
2 citations
ACS Nano
2D Materials and Applications
1.04
article

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

Frank M. Abel, Tehseen Adel, Tom Berlijn, Daniel Wines, Kamal Choudhary, Gregory M. Stephen, Can Ataca, Michelle E. Jamer, Sergiy Krylyuk, Brian Donovan, Kayahan Saritas, Aubrey T. Hanbicki, Adam L. Friedman, Jaron T. Krogel, Sharadh Jois, Angela R. Hight Walker, Francesca Tavazza, Albert V. Davydov, Li Yin, Akram Ibrahim, Nishwanth Gudibandla
article en
2 citations

Abstract

Two-dimensional (2D) 1T-VSe<sub>2</sub> 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-VSe<sub>2</sub>. Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties. We performed classical Monte Carlo simulations informed by our DMC and DFT results and found the magnetic transition temperature (<i>T</i><sub>c</sub>) 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-VSe<sub>2</sub> and found that small amounts of strain can increase the <i>T</i><sub>c</sub>, suggesting a promising route for engineering and enhancing magnetic behavior. Finally, we synthesized 1T-VSe<sub>2</sub> 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-VSe<sub>2</sub> and provides a robust framework for future studies of 2D magnetic materials.

ACS NanoVol. 19(10)
University of Findlay (US), Tulane University (US), Oak Ridge National Laboratory (US), National Institute of Standards and Technology (US), United States Naval Academy (US), MSSCORPS (Taiwan) (TW), Physical Measurement Laboratory (US), Physical Sciences (United States) (US), Material Measurement Laboratory (US), Center for Nanophase Materials Sciences, University of Maryland, Baltimore County (US)
National Institute of Standards and Technology, Office of Naval Research, Division of Materials Research, Basic Energy Sciences
Openalex Percentile: Top 27%
2D Materials and Applications
1.04
DOISourceOpenAlex
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.