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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


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.

Original languageEnglish
Article numberab63f6
JournalMaterials Research Express
Issue number12
Publication statusPublished - 2020

Bibliographical note

Publisher Copyright:
©2020 IOP Publishing Ltd.


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.

FundersFunder number
Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi
Türkiye Bilimsel ve Teknolojik Araştirma Kurumu
Istanbul Teknik Üniversitesi
Bahçeşehir ÜniversitesiBAU-BAP.2018.02.16


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


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