Fragile symmetry-protected half metallicity in two-dimensional van der Waals magnets: A case study of monolayer FeCl2

Yao, Qiushi1,2; Li, Jiayu1,2; Liu, Qihang1,2,3,4

2021-07-06

10.1103/PhysRevB.104.035108

PHYSICAL REVIEW B   影响因子和分区

2469-9950

2469-9969

Two-dimensional (2D) half-metallic materials are of great interest for their promising applications in spintronics. Although numerous 2D half metals have been proposed theoretically, rarely can they be synthesized experimentally. Here, exemplified by monolayer FeCl2, we show three mechanisms in such quantum magnets that would cause the metal-insulator transition by using first-principles calculations. In particular, half metallicity, especially that protected by symmetry-induced degeneracies, predicted by the previous theoretical simulations could be destroyed by electron correlation, spin-orbit coupling, and further structural distortions to lower the total energy. Our work reveals the fragility of the symmetry-protected half metals upon various competing energy-lowering mechanisms, which should be taken into account for theoretically predicting and designing quantum materials with exotic functionalities.

SCI ; EI

英语

第一 ; 通讯

National Key R&D Program of China[2020YFA0308900] ; National Natural Science Foundation of China[12004163] ; Postdoctoral Fellowship of Shenzhen[K21207505] ; Guangdong Provincial Key Laboratory for Computational Science and Material Design[2019B030301001] ; Shenzhen Science and Technology Program[KQTD20190929173815000]

Materials Science ; Physics

Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter

WOS:000671586600003

AMER PHYSICAL SOC

20212910645411

Astrophysics ; Calculations ; Iron compounds ; Magnets ; Metal insulator boundaries ; Metal insulator transition ; Metals ; Monolayers ; Semiconductor insulator boundaries ; Van der Waals forces

Extraterrestrial Physics and Stellar Phenomena:657.2 ; Semiconductor Devices and Integrated Circuits:714.2 ; Physical Chemistry:801.4 ; Mathematics:921

PHYSICS

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn, Shenzhen 518055, Peoples R China
2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
3.Southern Univ Sci & Technol, Guangdong Prov Key Lab Computat Sci & Mat Design, Shenzhen 518055, Peoples R China
4.Southern Univ Sci & Technol, Shenzhen Key Lab Adv Quantum Funct Mat & Devices, Shenzhen 518055, Peoples R China

Yao, Qiushi,Li, Jiayu,Liu, Qihang. Fragile symmetry-protected half metallicity in two-dimensional van der Waals magnets: A case study of monolayer FeCl2[J]. PHYSICAL REVIEW B,2021,104(3).

Yao, Qiushi,Li, Jiayu,&Liu, Qihang.(2021).Fragile symmetry-protected half metallicity in two-dimensional van der Waals magnets: A case study of monolayer FeCl2.PHYSICAL REVIEW B,104(3).

Yao, Qiushi,et al."Fragile symmetry-protected half metallicity in two-dimensional van der Waals magnets: A case study of monolayer FeCl2".PHYSICAL REVIEW B 104.3(2021).