Journal
PHYSICAL REVIEW B
Volume 93, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.054429
Keywords
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Funding
- National Science Foundation (NSF) [DMR-1056587, ACI-1440547]
- NSF [ACI-1053575]
- Texas Advanced Computing Center [TG-DMR050028N, TG-DMR140067]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1440547] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1542776] Funding Source: National Science Foundation
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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, U-eff. Comparison with the HSE06 hybrid density functional used as a benchmark indicates that U-eff = 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 super exchange 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, T-c, for the Berezinsky-Kosterlitz-Thouless transition of 2H single-layer VS2 to be about 90 K. Applying biaxial tensile strains can increase T-c. 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.
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