Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe2

Journal Article · · Journal of Physical Chemistry Letters
 [1];  [2];  [3];  [3];  [4]
  1. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  2. Univ. of Jyvaskyla (Finland)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  4. Univ. of Maryland Baltimore County (UMBC), Baltimore, MD (United States)
+ Show Author Affiliations
Previous works have controversially claimed near-room-temperature ferromagnetism in two-dimensional (2D) VSe2, with conflicting results throughout the literature. These discrepancies in magnetic properties between both phases (T and H) of 2D VSe2 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. Here, in this study, we used a combination of density functional theory, 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 free-standing 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.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1971028
Journal Information:
Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 14 Vol. 14; ISSN 1948-7185
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (47)

Surrogate Hessian Accelerated Structural Optimization for Stochastic Electronic Structure Theories dataset January 2022
Chemically Exfoliated VSe 2 Monolayers with Room‐Temperature Ferromagnetism journal August 2019
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Effect of the damping function in dispersion corrected density functional theory journal March 2011
A density functional theory study of the tunable structure, magnetism and metal-insulator phase transition in VS2 monolayers induced by in-plane biaxial strain journal December 2014
Tunable electronic and magnetic properties in 1 T-VSe2 monolayer on BiFeO3(0001) ferroelectric substrate journal May 2021
Epitaxially grown monolayer VSe 2 : an air-stable magnetic two-dimensional material with low work function at edges journal April 2018
Intrinsic Ferromagnetism of Two-Dimensional (2D) MnO2 Revisited: A Many-Body Quantum Monte Carlo and DFT+U Study journal March 2022
Systematic DFT+U and Quantum Monte Carlo Benchmark of Magnetic Two-Dimensional (2D) CrX3 (X = I, Br, Cl, F) journal January 2023
Electronic Structure and Enhanced Charge-Density Wave Order of Monolayer VSe 2 journal June 2018
Emergence of a Metal–Insulator Transition and High-Temperature Charge-Density Waves in VSe 2 at the Monolayer Limit journal July 2018
Structural Phase Transition of Multilayer VSe2 journal April 2020
Ferromagnetism in 2D Vanadium Diselenide journal September 2021
Stable, Single-Layer MX 2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure journal April 2012
Strong room-temperature ferromagnetism in VSe2 monolayers on van der Waals substrates journal February 2018
Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX2 (X = S, Se and Te) journal September 2016
The electronic structure and spin states of 2D graphene/VX 2 (X = S, Se) heterostructures journal January 2016
Structural phase transitions in VSe 2 : energetics, electronic structure and magnetism journal January 2019
Unveiling the origin of room-temperature ferromagnetism in monolayer VSe 2 : the role of extrinsic effects journal January 2020
A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe journal October 2020
A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaSxSe1−x journal November 2021
A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3 journal January 2022
Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories journal February 2022
Modification of monolayer 1T-VSe2 by selective deposition of vanadium and tellurium journal March 2022
Inhomogeneous Electron Gas journal November 1964
Pressure-induced suppression of charge density wave and emergence of superconductivity in 1 T − VSe 2 journal January 2020
Correlating structural, electronic, and magnetic properties of epitaxial V Se 2 thin films journal September 2020
Effects of three-body and backflow correlations in the two-dimensional electron gas journal October 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Effects of backflow correlation in the three-dimensional electron gas: Quantum Monte Carlo study journal September 1998
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Competing collinear magnetic structures in superconducting FeSe by first-principles quantum Monte Carlo calculations journal July 2016
Inhomogeneous backflow transformations in quantum Monte Carlo calculations journal December 2006
Systematic Reduction of Sign Errors in Many-Body Calculations of Atoms and Molecules journal May 2010
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Unique Gap Structure and Symmetry of the Charge Density Wave in Single-Layer VSe 2 journal November 2018
Generalized Gradient Approximation Made Simple journal October 1996
Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides journal August 2018
Structural, electronic, and magnetic properties of bulk and epitaxial LaCoO 3 through diffusion Monte Carlo journal December 2019
Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods journal February 2021
CrI 3 revisited with a many-body ab initio theoretical approach journal June 2021
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca 2 CuO 3 journal July 2014
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation journal October 2016
Quantum Monte Carlo simulations of solids journal January 2001
A Combined First Principles Study of the Structural, Magnetic, and Phonon Properties of Monolayer CrI3 dataset January 2021
Structural and Transport Properties of 1T-VSe2 Single Crystal Under High Pressures journal June 2021

Similar Records

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
band structure
energy
magnetic properties
mathematical methods
phase transitions