Magnetic Modification of the InTe Monolayer Induced by Doping a Transition Metal Atom (TM = Ti, V, Cr, Mn, Fe, Co) and Strain Engineering

Abstract

First-principles calculations were used to investigate the electronic structure and magnetic properties of the transitionmetal-atom-doped (TM = Ti, V, Cr, Mn, Fe, Co) InTe monolayer. The finding reveals that p−d orbital hybridization gives rise to asymmetric orbital splitting, which serves as the primary mechanism for magnetic modification in InTe. The magnetic moment of the system is related to the configuration of TM atomic valence electrons within their d orbitals. Influenced by spin−orbit coupling (SOC), the Co-doped system exhibits a significant magnetic anisotropy of 2.18 meV. By combining strain engineering with doping techniques, we were able to induce semiconductor-tohalf-metal and semiconductor-to-metal phase transitions in the InTe monolayers. These transitions were accompanied by magnetic moment fluctuations. Within the Cr-and Mn-doped systems, ferromagnetic ordering is observed. The Curie temperature (T C ) of the Cr-doped system was an impressive 265 K, approaching room temperature. The carrier-mediated exchange interactions are highly sensitive to strain, resulting in a jump in Curie temperature. The T C of the Mn-doped system increases from 2 to 260 K under −6% strain. The discovery of this high ferromagnetic transition temperature holds significant promise for expanding the application of InTe monolayers in room-temperature spintronics.