Evolution of ferromagnetic stability with magnetic impurity and vacancies in Cr-doped CaZn2As2 system

Yan Cui; Jiguo Zhu; Hualong Tao; Yao Liang; Manfu Wang; Li Li; Ming He; Bo Song; Jikang Jian; Zhihua Zhang

doi:10.1016/j.mseb.2022.115955

Evolution of ferromagnetic stability with magnetic impurity and vacancies in Cr-doped CaZn₂As₂ system

Yan Cui
, Jiguo Zhu
, Hualong Tao
, Yao Liang
, Manfu Wang
, Li Li
, Ming He
, Bo Song
, Jikang Jian
, Zhihua Zhang^*

^*Corresponding author for this work

School of Astronautics

Dalian Jiaotong University
Dalian Polytechnic University
Dalian Minzu University
Guangdong University of Technology

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

Abstract

Based on first-principle calculations, the magnetic properties and ferromagnetic origins of Ca(Zn, Cr)₂As₂ systems with and without vacancy were investigated. The Cr-doped CaZn₂As₂ systems were magnetic, and eight Ca₈(Zn₁₄Cr₂)As₁₆ configurations in terms of distances between Cr pairs preferred ferromagnetic state. The magnetic moments mostly came from the Cr-3d states strongly hybridized with the As-4p states around the Fermi level. Compared with the Ca₈(Zn₁₄Cr₂)As₁₆ system, the ferromagnetic state of p-type Ca₈(Zn₁₄Cr₂)As₁₆ with a V_Ca or V_Zn system was more stable. The ferromagnetic stability of n-type Ca₈(Zn₁₄Cr₂)As₁₆ with V_As was reduced. These calculated results could provide theoretical guidance for further experimental research.

Original language	English
Article number	115955
Journal	Materials Science and Engineering: B
Volume	285
DOIs	https://doi.org/10.1016/j.mseb.2022.115955
State	Published - Nov 2022

Keywords

CaZnAs
Electronic structure
First-principles calculation
Magnetic properties

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10.1016/j.mseb.2022.115955

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title = "Evolution of ferromagnetic stability with magnetic impurity and vacancies in Cr-doped CaZn2As2 system",

abstract = "Based on first-principle calculations, the magnetic properties and ferromagnetic origins of Ca(Zn, Cr)2As2 systems with and without vacancy were investigated. The Cr-doped CaZn2As2 systems were magnetic, and eight Ca8(Zn14Cr2)As16 configurations in terms of distances between Cr pairs preferred ferromagnetic state. The magnetic moments mostly came from the Cr-3d states strongly hybridized with the As-4p states around the Fermi level. Compared with the Ca8(Zn14Cr2)As16 system, the ferromagnetic state of p-type Ca8(Zn14Cr2)As16 with a VCa or VZn system was more stable. The ferromagnetic stability of n-type Ca8(Zn14Cr2)As16 with VAs was reduced. These calculated results could provide theoretical guidance for further experimental research.",

keywords = "CaZnAs, Electronic structure, First-principles calculation, Magnetic properties",

author = "Yan Cui and Jiguo Zhu and Hualong Tao and Yao Liang and Manfu Wang and Li Li and Ming He and Bo Song and Jikang Jian and Zhihua Zhang",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2022",

month = nov,

doi = "10.1016/j.mseb.2022.115955",

language = "英语",

volume = "285",

journal = "Materials Science and Engineering: B",

issn = "0921-5107",

publisher = "Elsevier Ltd",

}

TY - JOUR

T1 - Evolution of ferromagnetic stability with magnetic impurity and vacancies in Cr-doped CaZn2As2 system

AU - Cui, Yan

AU - Zhu, Jiguo

AU - Tao, Hualong

AU - Liang, Yao

AU - Wang, Manfu

AU - Li, Li

AU - He, Ming

AU - Song, Bo

AU - Jian, Jikang

AU - Zhang, Zhihua

PY - 2022/11

Y1 - 2022/11

N2 - Based on first-principle calculations, the magnetic properties and ferromagnetic origins of Ca(Zn, Cr)2As2 systems with and without vacancy were investigated. The Cr-doped CaZn2As2 systems were magnetic, and eight Ca8(Zn14Cr2)As16 configurations in terms of distances between Cr pairs preferred ferromagnetic state. The magnetic moments mostly came from the Cr-3d states strongly hybridized with the As-4p states around the Fermi level. Compared with the Ca8(Zn14Cr2)As16 system, the ferromagnetic state of p-type Ca8(Zn14Cr2)As16 with a VCa or VZn system was more stable. The ferromagnetic stability of n-type Ca8(Zn14Cr2)As16 with VAs was reduced. These calculated results could provide theoretical guidance for further experimental research.

AB - Based on first-principle calculations, the magnetic properties and ferromagnetic origins of Ca(Zn, Cr)2As2 systems with and without vacancy were investigated. The Cr-doped CaZn2As2 systems were magnetic, and eight Ca8(Zn14Cr2)As16 configurations in terms of distances between Cr pairs preferred ferromagnetic state. The magnetic moments mostly came from the Cr-3d states strongly hybridized with the As-4p states around the Fermi level. Compared with the Ca8(Zn14Cr2)As16 system, the ferromagnetic state of p-type Ca8(Zn14Cr2)As16 with a VCa or VZn system was more stable. The ferromagnetic stability of n-type Ca8(Zn14Cr2)As16 with VAs was reduced. These calculated results could provide theoretical guidance for further experimental research.

KW - CaZnAs

KW - Electronic structure

KW - First-principles calculation

KW - Magnetic properties

UR - https://www.scopus.com/pages/publications/85136217462

U2 - 10.1016/j.mseb.2022.115955

DO - 10.1016/j.mseb.2022.115955

M3 - 文章

AN - SCOPUS:85136217462

SN - 0921-5107

VL - 285

JO - Materials Science and Engineering: B

JF - Materials Science and Engineering: B

M1 - 115955

ER -

Evolution of ferromagnetic stability with magnetic impurity and vacancies in Cr-doped CaZn₂As₂ system

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Keywords

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