Transition metals co-doped induced ferromagnetism in SnO2: First-principles characterization

The possibility of ferromagnetism in SnO2 is explored by (Fe,TM= Sc, Ti, V, Cr, Mn, and Co) co-doping strategy using ab-initio calculations. Our results revealed that (Fe,Sc), (Fe,V), (Fe,Cr), (Fe,Mn), and (Fe,Co) co-doped SnO2 materials exhibit stable FM ground state, while (Fe,Ti) co-doped system...

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Published inPhysica. B, Condensed matter Vol. 601; p. 412672
Main Authors Akbar, W., Elahi, I., Zulfiqar, M., Nazir, S.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 15.01.2021
Elsevier BV
Subjects
Admixtures
Chromium
Cobalt
Ferromagnetism
First principles
Iron
Magnetic transitions
Magnetism
Manganese
Mathematical analysis
Memory devices
Metals
Orbitals
Phase transitions
Scandium
Semiconductor doping
Temperature distribution
Tin dioxide
Titanium
Transition metals
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Summary:The possibility of ferromagnetism in SnO2 is explored by (Fe,TM= Sc, Ti, V, Cr, Mn, and Co) co-doping strategy using ab-initio calculations. Our results revealed that (Fe,Sc), (Fe,V), (Fe,Cr), (Fe,Mn), and (Fe,Co) co-doped SnO2 materials exhibit stable FM ground state, while (Fe,Ti) co-doped system attains the FiM. Furthermore, the calculated magnetic transition temperatures (Tc) show the reasonable range and (Fe,Mn) co-doped system having the highest of 884 K. The most striking feature of the present study is that (Fe,V) co-doped structure displayed the half-metallic behavior with a Tc of 207 K, which makes it promising candidates for potential applications in magnetic memory devices. The V dz2/dxy orbitals are mainly responsible for conductivity in the spin-majority channel with small contributions from Fe 3d. Spin-magnetization density iso-surface plots exhibit that magnetism mainly originated from the admixture of dxy, dxz, and dyz orbitals of Fe/V ions.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2020.412672