Residential College | false |
Status | 已發表Published |
Magnetic and Electronic Properties of 2D MSX (M= Ti, V, Co and Ni, X= Br and I) | |
Li Yutong; Bai H; KWOK CHI TAT; Pan Hui | |
2023-08 | |
Source Publication | Physical Chemistry Chemical Physics |
Volume | 25Pages:18691-18697 |
Abstract | Recently, two-dimensional (2D) metal sulfide halides have attracted much attention due to their unique magnetic and electronic properties. In this work, we design a family of 2D MSXs (M = Ti, V, Mn, Fe, Co, and Ni, X = Br and I) and investigate their structural, mechanical, magnetic, and electronic properties based on first-principles calculations. We find that TiSI, VSBr, VSI, CoSI, NiSBr, and NiSI are kinetically, thermodynamically, and mechanically stable. Other 2D MSXs are unstable because MnSBr, MnSI, FeSBr, FeSI and CoSBr show significant imaginary phonon dispersions and TiSBr has a negative elastic constant (C44). All stable MSXs are magnetic, and their ground states vary with different compositions. TiSI, VSBr, and VSI are semiconductors with anti-ferromagnetic (AFM) ground states, while CoSI, NiSBr, and NiSI are half-metallic and ferromagnetic (FM). The AFM character is contributed by the super-exchange interactions, while the FM states are related to the carrier-mediated double-exchange. Our findings demonstrate the effectiveness of composition engineering in designing novel 2D multifunctional materials with properties suitable for various applications. |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
Document Type | Journal article |
Collection | DEPARTMENT OF ELECTROMECHANICAL ENGINEERING INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Pan Hui |
Affiliation | University of Macau |
Recommended Citation GB/T 7714 | Li Yutong,Bai H,KWOK CHI TAT,et al. Magnetic and Electronic Properties of 2D MSX (M= Ti, V, Co and Ni, X= Br and I)[J]. Physical Chemistry Chemical Physics, 2023, 25, 18691-18697. |
APA | Li Yutong., Bai H., KWOK CHI TAT., & Pan Hui (2023). Magnetic and Electronic Properties of 2D MSX (M= Ti, V, Co and Ni, X= Br and I). Physical Chemistry Chemical Physics, 25, 18691-18697. |
MLA | Li Yutong,et al."Magnetic and Electronic Properties of 2D MSX (M= Ti, V, Co and Ni, X= Br and I)".Physical Chemistry Chemical Physics 25(2023):18691-18697. |
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