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First-principles study of two-dimensional half-metallic ferromagnetism in CrSiSe4 monolayer.

Yuanyuan JiaYan GaoYong Liu
Published in: Journal of physics. Condensed matter : an Institute of Physics journal (2023)
Two-dimensional ferromagnetic half-metallic materials have attracted intensive attention due to their unique electronic and magnetic properties and potential applications in spintronic devices. In this study, we predicted a stable 2D half-metallic material CrSiSe4 monolayer using first-principles density functional theory. The structure, electronic and magnetic properties were systematically studied, The calculations show that the CrSiSe4 monolayer is a dynamically stable ferromagnetic half-metallic material. The spin-dependent transport properties and the Curie temperature up to 211 K are demonstrated. the spin band gap of monolayer CrSiSe4 was about 0.53 eV by the the Heyd-Scuseria-Ernzerhof (HSE06) function calculation. The Magnetic Anisotropy Energy (MAE) of each Cr atom in the monolayer of CrSiSe4 is -552.3 µeV. When the applied biaxial tensile strain is greater than 2%, CrSiSe4 monolayer spin-up conduction band and valence band will show a band gap at the Fermi level, and the electronic properties change from a half-metal to a semiconductor. Thus, the CrSiSe4 monolayer can provide an ideal candidate material for exploring 2D magnetic and spintronic experiments.and spintronic experiments.&#xD.
Keyphrases
  • density functional theory
  • room temperature
  • molecular dynamics
  • molecularly imprinted
  • ionic liquid
  • single molecule
  • working memory
  • risk assessment
  • simultaneous determination