Structural dimerization and charge-orbital ordering in a ferromagnetic semiconductor LiV2S4 monolayer.
Phys Chem Chem Phys
; 26(1): 261-266, 2023 Dec 21.
Article
em En
| MEDLINE
| ID: mdl-38055329
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 systems. 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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Bases de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
China