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^*

^*Corresponding author for this work

Department of Mathematics Engineering

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

4 Citations (Scopus)

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.

Original language	English
Article number	ab63f6
Journal	Materials Research Express
Volume	6
Issue number	12
DOIs	https://doi.org/10.1088/2053-1591/ab63f6
Publication status	Published - 2020

Bibliographical note

Publisher Copyright:
©2020 IOP Publishing Ltd.

Keywords

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

Access to Document

10.1088/2053-1591/ab63f6

Cite this

@article{a3250afebe104d83a8fd9e695cd8f44b,

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",

note = "Publisher Copyright: {\textcopyright}2020 IOP Publishing Ltd.",

year = "2020",

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

language = "English",

volume = "6",

journal = "Materials Research Express",

issn = "2053-1591",

publisher = "IOP Publishing Ltd.",

number = "12",

}

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

UR - http://www.scopus.com/inward/record.url?scp=85078189896&partnerID=8YFLogxK

U2 - 10.1088/2053-1591/ab63f6

DO - 10.1088/2053-1591/ab63f6

M3 - Article

AN - SCOPUS:85078189896

SN - 2053-1591

VL - 6

JO - Materials Research Express

JF - Materials Research Express

IS - 12

M1 - ab63f6

ER -