First-principles study on electronic and magnetic properties of (Al,Mn) codoped BaZn2As2

Hualong Tao; Linlin Su; Juan Cai; Yan Cui; Ming He; Bo Song; Long Lin; Zhihua Zhang

doi:10.1016/j.jallcom.2018.12.297

First-principles study on electronic and magnetic properties of (Al,Mn) codoped BaZn₂As₂

Hualong Tao
, Linlin Su
, Juan Cai
, Yan Cui
, Ming He
, Bo Song
, Long Lin
, Zhihua Zhang^*

^*Corresponding author for this work

School of Astronautics

Dalian Jiaotong University
Liaoning Normal University
Henan Polytechnic University

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

3 Scopus citations

Abstract

Based on the first-principles calculations, the electronic structure and magnetic properties of (Al,Mn) codoped BaZn₂As₂ have been investigated. We find that only Al atom doped BaZn₂As₂ is a nonmagnetic semiconductor with a band gap of 0.7 eV. Exploiting (Zn²⁺,Mn²⁺) substitutions to introduce magnetic moments, the Ba(Zn,Mn)₂As₂ system prefers the AFM ground state. For one Al atom and Mn codoped BaZn₂As₂, the long-range Mn-Mn pair configuration turns into FM state, while the nearest neighbour Mn-Mn pair configuration remains AFM state. However, because of more electron introduced by increasing the Al dopant, the nearest neighbour Mn-Mn pair configuration transfers from AFM to FM. Our investigation reveals that the FM coupling is mediated by the exchange interaction of Mn-3d orbitals and As-4p orbitals. The FM originates from a strong p-d exchange interaction occurred between carriers and localized spin for the (Ba,Al)(Zn,Mn)₂As₂.

Original language	English
Pages (from-to)	387-392
Number of pages	6
Journal	Journal of Alloys and Compounds
Volume	783
DOIs	https://doi.org/10.1016/j.jallcom.2018.12.297
State	Published - 30 Apr 2019

Keywords

BaZnAs
Decoupled charge and spin
Electronic structure
Ferromagnetism

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10.1016/j.jallcom.2018.12.297

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@article{a1904d77ae6d483db091272e59a5bdfb,

title = "First-principles study on electronic and magnetic properties of (Al,Mn) codoped BaZn2As2",

abstract = "Based on the first-principles calculations, the electronic structure and magnetic properties of (Al,Mn) codoped BaZn2As2 have been investigated. We find that only Al atom doped BaZn2As2 is a nonmagnetic semiconductor with a band gap of 0.7 eV. Exploiting (Zn2+,Mn2+) substitutions to introduce magnetic moments, the Ba(Zn,Mn)2As2 system prefers the AFM ground state. For one Al atom and Mn codoped BaZn2As2, the long-range Mn-Mn pair configuration turns into FM state, while the nearest neighbour Mn-Mn pair configuration remains AFM state. However, because of more electron introduced by increasing the Al dopant, the nearest neighbour Mn-Mn pair configuration transfers from AFM to FM. Our investigation reveals that the FM coupling is mediated by the exchange interaction of Mn-3d orbitals and As-4p orbitals. The FM originates from a strong p-d exchange interaction occurred between carriers and localized spin for the (Ba,Al)(Zn,Mn)2As2.",

keywords = "BaZnAs, Decoupled charge and spin, Electronic structure, Ferromagnetism",

author = "Hualong Tao and Linlin Su and Juan Cai and Yan Cui and Ming He and Bo Song and Long Lin and Zhihua Zhang",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2019",

month = apr,

day = "30",

doi = "10.1016/j.jallcom.2018.12.297",

language = "英语",

volume = "783",

pages = "387--392",

journal = "Journal of Alloys and Compounds",

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TY - JOUR

T1 - First-principles study on electronic and magnetic properties of (Al,Mn) codoped BaZn2As2

AU - Tao, Hualong

AU - Su, Linlin

AU - Cai, Juan

AU - Cui, Yan

AU - He, Ming

AU - Song, Bo

AU - Lin, Long

AU - Zhang, Zhihua

PY - 2019/4/30

Y1 - 2019/4/30

N2 - Based on the first-principles calculations, the electronic structure and magnetic properties of (Al,Mn) codoped BaZn2As2 have been investigated. We find that only Al atom doped BaZn2As2 is a nonmagnetic semiconductor with a band gap of 0.7 eV. Exploiting (Zn2+,Mn2+) substitutions to introduce magnetic moments, the Ba(Zn,Mn)2As2 system prefers the AFM ground state. For one Al atom and Mn codoped BaZn2As2, the long-range Mn-Mn pair configuration turns into FM state, while the nearest neighbour Mn-Mn pair configuration remains AFM state. However, because of more electron introduced by increasing the Al dopant, the nearest neighbour Mn-Mn pair configuration transfers from AFM to FM. Our investigation reveals that the FM coupling is mediated by the exchange interaction of Mn-3d orbitals and As-4p orbitals. The FM originates from a strong p-d exchange interaction occurred between carriers and localized spin for the (Ba,Al)(Zn,Mn)2As2.

AB - Based on the first-principles calculations, the electronic structure and magnetic properties of (Al,Mn) codoped BaZn2As2 have been investigated. We find that only Al atom doped BaZn2As2 is a nonmagnetic semiconductor with a band gap of 0.7 eV. Exploiting (Zn2+,Mn2+) substitutions to introduce magnetic moments, the Ba(Zn,Mn)2As2 system prefers the AFM ground state. For one Al atom and Mn codoped BaZn2As2, the long-range Mn-Mn pair configuration turns into FM state, while the nearest neighbour Mn-Mn pair configuration remains AFM state. However, because of more electron introduced by increasing the Al dopant, the nearest neighbour Mn-Mn pair configuration transfers from AFM to FM. Our investigation reveals that the FM coupling is mediated by the exchange interaction of Mn-3d orbitals and As-4p orbitals. The FM originates from a strong p-d exchange interaction occurred between carriers and localized spin for the (Ba,Al)(Zn,Mn)2As2.

KW - BaZnAs

KW - Decoupled charge and spin

KW - Electronic structure

KW - Ferromagnetism

UR - https://www.scopus.com/pages/publications/85059430420

U2 - 10.1016/j.jallcom.2018.12.297

DO - 10.1016/j.jallcom.2018.12.297

M3 - 文章

AN - SCOPUS:85059430420

SN - 0925-8388

VL - 783

SP - 387

EP - 392

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

ER -

First-principles study on electronic and magnetic properties of (Al,Mn) codoped BaZn₂As₂

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Keywords

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