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arXiv · 2312.09937

Structural dimerization and charge-orbital ordering in a ferromagnetic semiconductor LiV2S4 monolayer

Rui Song·Bili Wang·Kai Feng·Jia Yao·Mengjie Lu·Jing Bai·Shuai Dong·Ming An
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Abstract

With the rise of two-dimensional (2D) materials, unique properties that are completely distinct from bulk counterparts continue to emerge at low-dimensional scales, presenting numerous opportunities and challenges. It also provides a new perspective for the study of transition metal system. Here, based on density functional theory (DFT), the physical properties of 2D monolayer LiV2S4 have been studied. Remarkable changes have been observed, i.e., vanadium dimerization, ferromagnetism, charge distribution and metal-insulator transition (MIT). It is argued that the electronic instability leads to the V dimerization which further lifts the degeneracy of charge distribution and stabilizes the charge and spin ordering state.

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Rui Song, Bili Wang, Kai Feng, Jia Yao, Mengjie Lu, Jing Bai, Shuai Dong, Ming An. 2023-12-15. Structural dimerization and charge-orbital ordering in a ferromagnetic semiconductor LiV2S4 monolayer. https://doi.org/10.1039/d3cp04560a

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