First-principles analysis of ferromagnetic properties of molybdenum-doped wide-band-gap oxides

The possibility of ferromagnetic ordering in four different Mo-doped oxide semiconductors has been studied theoretically using density functional theory. All four systems, namely Mo-doped TiO 2 , SnO 2 , MgO and ZnO, show energetically stable ferromagnetic ordering. In addition, the Mo-doped MgO sys...

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Bibliographic Details
Published in:Philosophical magazine letters 2019-09, Vol.99 (9), p.326-337
Main Authors: Roy, Sujata, Luitel, Homnath, Sanyal, Dirtha
Format: Article
Language:English
Subjects:
defects
Density functional theory
Dilute magnetic semiconductors
Electronics industry
Ferromagnetism
First principles
Magnesium oxide
Magnetism
Molybdenum
Oxides
Tin dioxide
Titanium dioxide
Zinc oxide
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Summary:The possibility of ferromagnetic ordering in four different Mo-doped oxide semiconductors has been studied theoretically using density functional theory. All four systems, namely Mo-doped TiO 2 , SnO 2 , MgO and ZnO, show energetically stable ferromagnetic ordering. In addition, the Mo-doped MgO system shows half-metallic ferromagnetism. From magnetic density calculations, it has been found that for all systems, the 4d electrons of the dopant Mo atoms are the main source of magnetism. Bader analysis shows a higher positive charge on Mo in the case of TiO 2 and SnO 2 compared to MgO and ZnO.
ISSN:0950-0839
1362-3036
DOI:10.1080/09500839.2019.1692155