Unusual Magnetic Features in Two-Dimensional Fe5GeTe2 Induced by Structural Reconstructions

被引：27

作者：

Ershadrad, Soheil ^{[1
]}

Ghosh, Sukanya ^{[1
]}

Wang, Duo ^{[1
]}

Kvashnin, Yaroslav ^{[1
]}

Sanyal, Biplab ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2022年 / 13卷 / 22期

基金：

瑞典研究理事会;

关键词：

ELECTRONIC-STRUCTURE; CRI3; MONOLAYER; FERROMAGNETISM; CRYSTAL;

D O I：

10.1021/acs.jpclett.2c00692

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Recent experiments on Fe5GeTe2 suggested the presence of a symmetry breaking of its conventional crystal structure. Here, using density functional theory calculations, we elucidate that the stabilization of the (root 3 X root 3)R30 degrees supercell structure is caused by the swapping of Fe atoms occurring in the monolayer limit. The swapping to the vicinity of Te atoms is facilitated by the spontaneous occurrence of Fe vacancy and its low diffusion barrier. Our calculated magnetic exchange parameters show the simultaneous presence of ferromagnetic and antiferromagnetic exchange among a particular type of Fe atom. The Fe sublattice projected magnetization obtained from Monte Carlo simulations dearly demonstrates an exotic temperature-dependent behavior of this Fe type along with a large canting angle at T = 0 K, indicating the presence of a complex noncollinear magnetic order. We propose that the low-temperature crystal structure results from the swapping between two sublattices of Fe, giving rise to peculiar magnetization obtained in experiments.

引用

页码：4877 / 4883

页数：7

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