A first-principles study of magnetic properties of Zn0.94Mg0.01Mn0.050

I. P. Duru; E. Ozugurlu; L. Arda

doi:10.1088/2053-1591/ab63f6

A first-principles study of magnetic properties of Zn_0.94Mg_0.01Mn_0.050

I. P. Duru, E. Ozugurlu, L. Arda^*

^*Bu çalışma için yazışmadan sorumlu yazar

Matematik Bölümü

Araştırma sonucu: Dergiye katkı › Makale › bilirkişi

4 Atıf (Scopus)

Özet

The structural and magnetic properties ofMg/Mn-doped ZnO were investigated by the firstprinciples study and Monte Carlo methods (MCs). Applying magnetic force theorem (MFT) and using Kohn-Sham orbitals in the GGA-PBE scheme, the exchange coupling parameters (J) were calculated to figure out the magnetic interactions between atomic sites. Mn-Mg volume clustered (C1) ferromagnetic (FM) state was preferred; herewith, the calculated magnetic moment ofMnwas 4.19μB andMghas the highest moment value when clustered withMnions. NearestMnions interacted antiferromagnetic (AFM) despite the increasing distance lead them to be in FM. However,AFM/FM wasoriginated from the p-d hybridization, superexchange interaction and direct exchange between distantMnions. In addition, the Curie temperature (Tc) was calculated as 311K using averaged magnetization and magnetic susceptibility via MC.

Orijinal dil	İngilizce
Makale numarası	ab63f6
Dergi	Materials Research Express
Hacim	6
Basın numarası	12
DOI'lar	https://doi.org/10.1088/2053-1591/ab63f6
Yayın durumu	Yayınlandı - 2020

Bibliyografik not

Publisher Copyright:
©2020 IOP Publishing Ltd.

Finansman

Computing resources used in this work were provided by the National Center for High Performance Computing of Istanbul Technical University, (UHeM), Turkey, under grant number1006342019, the Research Fund of Bahcesehir University (BAU-BAP.2018.02.16), Istanbul, Turkey and the Scientific and Technical Research Council of Turkey (TUBITAK) through the Project No: 115F472.

Finansörler	Finansör numarası
TUBITAK	115F472
Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi
Türkiye Bilimsel ve Teknolojik Araştirma Kurumu
Istanbul Teknik Üniversitesi
Bahçeşehir Üniversitesi	BAU-BAP.2018.02.16

Belgeye Erişim

10.1088/2053-1591/ab63f6

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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title = "A first-principles study of magnetic properties of Zn0.94Mg0.01Mn0.050",

abstract = "The structural and magnetic properties ofMg/Mn-doped ZnO were investigated by the firstprinciples study and Monte Carlo methods (MCs). Applying magnetic force theorem (MFT) and using Kohn-Sham orbitals in the GGA-PBE scheme, the exchange coupling parameters (J) were calculated to figure out the magnetic interactions between atomic sites. Mn-Mg volume clustered (C1) ferromagnetic (FM) state was preferred; herewith, the calculated magnetic moment ofMnwas 4.19μB andMghas the highest moment value when clustered withMnions. NearestMnions interacted antiferromagnetic (AFM) despite the increasing distance lead them to be in FM. However,AFM/FM wasoriginated from the p-d hybridization, superexchange interaction and direct exchange between distantMnions. In addition, the Curie temperature (Tc) was calculated as 311K using averaged magnetization and magnetic susceptibility via MC.",

keywords = "Density functional theory, First-principles study, GGA+PBE, Mg/Mn-doped ZnO, Monte carlo methods, Room temperature ferromagnetism",

author = "Duru, {I. P.} and E. Ozugurlu and L. Arda",

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year = "2020",

doi = "10.1088/2053-1591/ab63f6",

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journal = "Materials Research Express",

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TY - JOUR

T1 - A first-principles study of magnetic properties of Zn0.94Mg0.01Mn0.050

AU - Duru, I. P.

AU - Ozugurlu, E.

AU - Arda, L.

PY - 2020

Y1 - 2020

N2 - The structural and magnetic properties ofMg/Mn-doped ZnO were investigated by the firstprinciples study and Monte Carlo methods (MCs). Applying magnetic force theorem (MFT) and using Kohn-Sham orbitals in the GGA-PBE scheme, the exchange coupling parameters (J) were calculated to figure out the magnetic interactions between atomic sites. Mn-Mg volume clustered (C1) ferromagnetic (FM) state was preferred; herewith, the calculated magnetic moment ofMnwas 4.19μB andMghas the highest moment value when clustered withMnions. NearestMnions interacted antiferromagnetic (AFM) despite the increasing distance lead them to be in FM. However,AFM/FM wasoriginated from the p-d hybridization, superexchange interaction and direct exchange between distantMnions. In addition, the Curie temperature (Tc) was calculated as 311K using averaged magnetization and magnetic susceptibility via MC.

AB - The structural and magnetic properties ofMg/Mn-doped ZnO were investigated by the firstprinciples study and Monte Carlo methods (MCs). Applying magnetic force theorem (MFT) and using Kohn-Sham orbitals in the GGA-PBE scheme, the exchange coupling parameters (J) were calculated to figure out the magnetic interactions between atomic sites. Mn-Mg volume clustered (C1) ferromagnetic (FM) state was preferred; herewith, the calculated magnetic moment ofMnwas 4.19μB andMghas the highest moment value when clustered withMnions. NearestMnions interacted antiferromagnetic (AFM) despite the increasing distance lead them to be in FM. However,AFM/FM wasoriginated from the p-d hybridization, superexchange interaction and direct exchange between distantMnions. In addition, the Curie temperature (Tc) was calculated as 311K using averaged magnetization and magnetic susceptibility via MC.

KW - Density functional theory

KW - First-principles study

KW - GGA+PBE

KW - Mg/Mn-doped ZnO

KW - Monte carlo methods

KW - Room temperature ferromagnetism

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