Effects of strain on electronic and magnetic properties of Co/WS2 nanolayer: A density functional and Monte Carlo study

Abstract

In this work, density functional computations and Monte Carlo simulations are performed to investigate structural, electronic, magnetic, and thermodynamic properties of Co/WS2 junction, a semiconductor WS2 monolayer covered by a ferromagnetic cobalt monolayer. In addition to a conventional semilocal exchange-correlation functional, three nonlocal functional, including the novel ACBN0 scheme, are applied to obtain reliable electronic and magnetic properties. It is argued that the ACBN0 scheme, is very efficient for first principles description of the Co/WS2 junction. The obtained electronic structures evidence a trustworthy half-metallic gap in the majority spin channel of the lowest energy configuration of the junction, promising for spintronic applications. The obtained magnetic thermodynamics properties from Monte Carlo simulations predict a Curie temperature of about 110 K, which is far small for device applications of this junction. The electronic and magnetic properties of the system are calculated under various compressive and tensile strains and it is shown that a tensile strain of about 4% may effectively improve thermal stability of halfmetallic ferromagnetism in the Co/WS2 junction. PACS numbers:arXiv:1812.09420v1 [cond-mat.mtrl-sci]

Emerging Enhancement and Regulation Strategies for Ferromagnetic 2D Transition Metal Dichalcogenides

“…Kahnouji et al. [ 86 ] performed density functional calculations and Monte Carlo simulations to investigate the structural, electronic, magnetic, and thermodynamic properties of Co/WS 2 nanospheres. Calculations of the electrical and magnetic properties of this system under various compressive and tensile strains show that a tensile strain of ≈4% can effectively improve the thermal stability of semimetallic ferromagnetism in Co/WS 2 nanolayers.…”

“…In recent years, several relationships between strain and related magnetic property modulation have been derived from the study of pure compressive-tensile strain, strain and material doping, and strain and defects. Kahnouji et al [86] performed density functional calculations and Monte Carlo simulations to investigate the structural, electronic, magnetic, and thermodynamic properties of Co/WS 2 nanospheres. Calculations of the electrical and magnetic properties of this system under various compressive and tensile strains show that a tensile strain of ≈4% can effectively improve the thermal stability of semimetallic ferromagnetism in Co/WS 2 nanolayers.…”