First-principles study of magnetic properties and electronic structure of 3d transition-metal atom–adsorbed SnSSe monolayers

Xu, Bin; Qian, Cheng; Wang, Zheng; Zhang, Jing; Ma, Shanshan; Wang, Yusheng; Yi, Lin

doi:10.1039/d3cp04740g

Cited by 4 publications

(1 citation statement)

References 49 publications

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“…The magnetization energy parallel to the plane and perpendicular to the plane is obtained by DFT + U + SOC calculations. The magnetic anisotropy energy (MAE) of the doped system is calculated by 42,43 = E E MAE 100 001…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

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

Chen,

Xue,

2024

J. Phys. Chem. C

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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.

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Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

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

Chen,

Xue,

2024

J. Phys. Chem. C

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First-principles study of the monolayer SnSSe for gas sensing applications

Xu,

Qian,

Zuo

et al. 2024

Chemical Physics

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Defect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles study

Gebredingle,

Kim,

Kim

2024

Sci Rep

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Besides the symmetry breaking of Janus transition metal dichalcogenides (TMDs), Janus-based Diluted Magnetic Semiconductors (DMS) are attractive to study considering the local symmetry of transition metal (TM) dopant/adatom. This study conducts a first-principles calculation of magnetic properties in TM (V, Cr, Mn, Fe, and Co) -- doped and adsorbed Janus WSSe. Our results reveal that TM’s atomic/ionic size impacts d-p-d orbital overlap, affecting bond length/angle and defect state positions. The result shows that V-doped WSSe exhibits long-range ferromagnetic order sustained by itinerant carriers and W atom spin-orbital coupling (SOC). The mechanism of d-p-d orbital hybridization is highlighted with an overlapping density of states and spin-density plots. Moreover, an enhanced magnetic anisotropy energy (MAE) is observed in Fe/Co-doped and Mn/Fe-adsorbed systems, with the easy axis aligning to the c -axis. The orbital contribution of MAE provided explains the relationship between states near the Fermi and MAE. On the other hand, the adsorption of V and Cr aligns the easy axis to the a-b plane, for which we have systematically explained the contribution of the spin-flip term in MAE. This research provides insights and a guideline for further exploration of 2D DMS for spintronics and spin-related phenomena. Supplementary Information The online version contains supplementary material available at 10.1038/s41598-024-77938-x.

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First-principles study of magnetic properties and electronic structure of 3d transition-metal atom–adsorbed SnSSe monolayers

Abstract: We have investigated the electronic structure and magnetic characteristics of 3d transition metal elements (Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn) adsorbed with monolayer SnSSe by employing the first-principles calculations. After calculation, we found that Sc,Ti,V,Cu,Zn...

Cited by 4 publications

References 49 publications

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

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

First-principles study of the monolayer SnSSe for gas sensing applications

Defect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles study

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