A FirstPrinciple Study on the Magnetic Properties of Ag, Al, Li, Mg, and NaDoped ReS2 Monolayers
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Magnetic properties of ReS2 monolayer doped with nonmagnetic metals (Ag, Al, Li, Mg, and Na) are studied by the first-principle method Different dopants and doping sites are considered. Similar to transition metal (TM) atoms, magnetic behavior appears in Al and Mg-doped systems. On the other hand, the calculated binding energies show that the Al-doped system has a more stable-formed system than the Mg-doped system. Hence, we study the ferromagnetic interaction in two Al-doped ReS2 monolayers. Interestingly, as the Al–Al distance increases, both ferromagnetic (FM) and nonmagnetic (NM) states are found. Our results deem that the FM coupling originates from a p-d exchange-like p-p coupling interaction.
Keywords2D-ReS2 Nonmagnetic metal FM interaction DFT calculations
We thank the Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University (ECNU). Our work is supported by the Supercomputer Center of ECNU.
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