Effect of substituted VIB transition metals on structural, electronic and magnetic properties of indium oxide: spin density functional calculations

ABSTRACT

The main raising propose in material science is to modify the structural, electronic, optical and magnetic properties. Here, the effect of substituted VIB transition metals in In₂O₃ semiconductor is analysed utilising the spin density functional theory with the generalised gradient approximation (GGA) by Perdew–Burke–Ernzerhof (PBE) formulation. W doping in In₂O₃ semiconductor is the most stable among all studied structures. All VIB transition metals transform semiconducting to metallic behaviour. The total magnetisations are mostly from the transition metal atom and marginally from I and O atom. The d orbitals of transition metals are predominantly dominated in the conduction bands. The VIB transition-metal dopants induce the red shift in the first peaks of the absorption spectra. The absorption coefficients are reduced when doping. Finally, the first quantitative theoretical prediction of In₂O₃ semiconductor doped with VIB transition metals is expected to a suitable contender for the new applications and still waits for the experimental authentications.

KEYWORDS:

• Magnetism
• transition metal
• In₂O₃
• spin density functional calculations

Acknowledgement

The author would like to acknowledge the support from Department of Physics, Faculty of Science, Ubon Ratchathani University, Thailand.

Disclosure statement

No potential conflict of interest was reported by the author(s).