Stability and magnetism of strongly correlated single-layer VS2

Houlong Zhuang, Richard G. Hennig

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

Single-layer transition metal dichalcogenides exhibit a variety of atomic structures and associated exotic electronic and magnetic properties. Density-functional calculations using the LDA+U approximation show that single-layer VS2 is a strongly correlated material, where the stability, phonon spectra, and magnetic moments of the octahedral (1T) and the trigonal prismatic (2H) structures significantly depend on the effective Hubbard U parameter, Ueff. Comparison with the HSE06 hybrid density functional used as a benchmark indicates that Ueff=2.5 eV, which consistently shows that the 2H structure is more stable than the 1T structure and a ferromagnetic semiconductor. The magnetic moments are localized on the V atoms and coupled ferromagnetically due to the superexchange interactions mediated by the S atoms. Calculations of the magnetic anisotropy show an easy plane for the magnetic moment. Assuming a classical XY model with nearest neighbor coupling, we determine the critical temperature, Tc, for the Berezinsky-Kosterlitz-Thouless transition of 2H single-layer VS2 to be about 90 K. Applying biaxial tensile strains can increase Tc. Using Wannier interpolation, we evaluate the Berry curvature and anomalous Hall conductivity of 2H single-layer VS2. The coexistence of quasi-long-range ferromagnetic ordering and semiconducting behavior enables 2H single-layer VS2 to be a promising candidate for spintronics applications.

Original languageEnglish (US)
Article number054429
JournalPhysical Review B
Volume93
Issue number5
DOIs
StatePublished - Feb 26 2016
Externally publishedYes

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Magnetism
Magnetic moments
magnetic moments
Atoms
Magnetoelectronics
Tensile strain
Magnetic anisotropy
Electronic properties
Transition metals
Density functional theory
Magnetic properties
Interpolation
Semiconductor materials
atomic structure
interpolation
atoms
critical temperature
transition metals
curvature
magnetic properties

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Stability and magnetism of strongly correlated single-layer VS2. / Zhuang, Houlong; Hennig, Richard G.

In: Physical Review B, Vol. 93, No. 5, 054429, 26.02.2016.

Research output: Contribution to journalArticle

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