Fe/Co Doping-Induced Metallic Transition and Enhanced Magnetic Anisotropy in Monolayer NiBr2

Rui Wang; Yanbo Xin; Guohui Yang

doi:10.16553/j.cnki.issn1000-985x.2025.0123

Fe/Co Doping-Induced Metallic Transition and Enhanced Magnetic Anisotropy in Monolayer NiBr₂

Rui Wang
, Yanbo Xin
, Guohui Yang^*

^*Corresponding author for this work

Shanxi Institute of Technology
Shanxi Normal University

Research output: Contribution to journal › Article › peer-review

Abstract

Performance regulation of two-dimensional magnetic materials is crucial for the development of nanoscale spintronic devices. To explore the modulation mechanisms of Fe/Co doping on the electromagnetic properties of monolayer NiBr₂, the influence of Fe/Co doping on the electromagnetic properties of monolayer NiBr₂was systematically investigated by first-principles calculations. In terms of structural stability, Fe doping is more stable than monolayer NiBr₂with the change of the chemical potential of Br. Meanwhile, Fe doping is easier to obtain monolayer NiBr₂, when the chemical potential of Br is within a specific range(-1. 12 eV< μ_Br<-0. 50 eV). For electronic structures, Fe doping leads to semiconductor-to-metal transformation. In terms of magnetic properties, Fe/Co doping significantly enhances the out-of-plane magnetic anisotropy in NiBr₂. Similarly, Fe doping enhances the phase transition temperature to 63. 7 K, which is 2. 5 times of monolayer NiBr₂. This investigation reveals the regulation law of transition metal doping on the electromagnetic properties of monolayer NiBr₂, and provides theoretical support for the rapid development of nanoscale spintronic devices.

Translated title of the contribution	Fe/Co掺杂诱导单层NiBr₂金属性转变及增强的磁各向异性
Original language	English
Pages (from-to)	1954-1960
Number of pages	7
Journal	Rengong Jingti Xuebao/Journal of Synthetic Crystals
Volume	54
Issue number	11
DOIs	https://doi.org/10.16553/j.cnki.issn1000-985x.2025.0123
State	Published - 20 Nov 2025
Externally published	Yes

Keywords

NiBr
atomic doping
electromagnetic property
magnetic anisotropy
phase transition temperature
two-dimensional magnetic material

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10.16553/j.cnki.issn1000-985x.2025.0123

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title = "Fe/Co Doping-Induced Metallic Transition and Enhanced Magnetic Anisotropy in Monolayer NiBr2",

abstract = "Performance regulation of two-dimensional magnetic materials is crucial for the development of nanoscale spintronic devices. To explore the modulation mechanisms of Fe/Co doping on the electromagnetic properties of monolayer NiBr2, the influence of Fe/Co doping on the electromagnetic properties of monolayer NiBr2was systematically investigated by first-principles calculations. In terms of structural stability, Fe doping is more stable than monolayer NiBr2with the change of the chemical potential of Br. Meanwhile, Fe doping is easier to obtain monolayer NiBr2, when the chemical potential of Br is within a specific range(-1. 12 eV< μBr<-0. 50 eV). For electronic structures, Fe doping leads to semiconductor-to-metal transformation. In terms of magnetic properties, Fe/Co doping significantly enhances the out-of-plane magnetic anisotropy in NiBr2. Similarly, Fe doping enhances the phase transition temperature to 63. 7 K, which is 2. 5 times of monolayer NiBr2. This investigation reveals the regulation law of transition metal doping on the electromagnetic properties of monolayer NiBr2, and provides theoretical support for the rapid development of nanoscale spintronic devices.",

keywords = "NiBr, atomic doping, electromagnetic property, magnetic anisotropy, phase transition temperature, two-dimensional magnetic material",

author = "Rui Wang and Yanbo Xin and Guohui Yang",

year = "2025",

month = nov,

day = "20",

doi = "10.16553/j.cnki.issn1000-985x.2025.0123",

language = "英语",

volume = "54",

pages = "1954--1960",

journal = "Rengong Jingti Xuebao/Journal of Synthetic Crystals",

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TY - JOUR

T1 - Fe/Co Doping-Induced Metallic Transition and Enhanced Magnetic Anisotropy in Monolayer NiBr2

AU - Wang, Rui

AU - Xin, Yanbo

AU - Yang, Guohui

PY - 2025/11/20

Y1 - 2025/11/20

N2 - Performance regulation of two-dimensional magnetic materials is crucial for the development of nanoscale spintronic devices. To explore the modulation mechanisms of Fe/Co doping on the electromagnetic properties of monolayer NiBr2, the influence of Fe/Co doping on the electromagnetic properties of monolayer NiBr2was systematically investigated by first-principles calculations. In terms of structural stability, Fe doping is more stable than monolayer NiBr2with the change of the chemical potential of Br. Meanwhile, Fe doping is easier to obtain monolayer NiBr2, when the chemical potential of Br is within a specific range(-1. 12 eV< μBr<-0. 50 eV). For electronic structures, Fe doping leads to semiconductor-to-metal transformation. In terms of magnetic properties, Fe/Co doping significantly enhances the out-of-plane magnetic anisotropy in NiBr2. Similarly, Fe doping enhances the phase transition temperature to 63. 7 K, which is 2. 5 times of monolayer NiBr2. This investigation reveals the regulation law of transition metal doping on the electromagnetic properties of monolayer NiBr2, and provides theoretical support for the rapid development of nanoscale spintronic devices.

AB - Performance regulation of two-dimensional magnetic materials is crucial for the development of nanoscale spintronic devices. To explore the modulation mechanisms of Fe/Co doping on the electromagnetic properties of monolayer NiBr2, the influence of Fe/Co doping on the electromagnetic properties of monolayer NiBr2was systematically investigated by first-principles calculations. In terms of structural stability, Fe doping is more stable than monolayer NiBr2with the change of the chemical potential of Br. Meanwhile, Fe doping is easier to obtain monolayer NiBr2, when the chemical potential of Br is within a specific range(-1. 12 eV< μBr<-0. 50 eV). For electronic structures, Fe doping leads to semiconductor-to-metal transformation. In terms of magnetic properties, Fe/Co doping significantly enhances the out-of-plane magnetic anisotropy in NiBr2. Similarly, Fe doping enhances the phase transition temperature to 63. 7 K, which is 2. 5 times of monolayer NiBr2. This investigation reveals the regulation law of transition metal doping on the electromagnetic properties of monolayer NiBr2, and provides theoretical support for the rapid development of nanoscale spintronic devices.

KW - NiBr

KW - atomic doping

KW - electromagnetic property

KW - magnetic anisotropy

KW - phase transition temperature

KW - two-dimensional magnetic material

UR - https://www.scopus.com/pages/publications/105027995034

U2 - 10.16553/j.cnki.issn1000-985x.2025.0123

DO - 10.16553/j.cnki.issn1000-985x.2025.0123

M3 - 文章

AN - SCOPUS:105027995034

SN - 1000-985X

VL - 54

SP - 1954

EP - 1960

JO - Rengong Jingti Xuebao/Journal of Synthetic Crystals

JF - Rengong Jingti Xuebao/Journal of Synthetic Crystals

IS - 11

ER -

Fe/Co Doping-Induced Metallic Transition and Enhanced Magnetic Anisotropy in Monolayer NiBr₂

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