The magnetic, electronic, optical, and structural properties of the AB2O4 (A = Mn, Fe, co; B = Al, Ga, In) spinels: Ab initio study

•Fe-based spinels have inverse structure, Mn- and Co-based spinels have normal structure.•The interatomic distances and lattice parameters mainly depend on the B-site cations.•The bandgap width is determined by conductive s-states of B-site cations.•The GW approach and hybrid XC potentials do not si...

Full description

Saved in:
Bibliographic Details
Published inJournal of magnetism and magnetic materials Vol. 533; p. 168015
Main Author Zhandun, V.S.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 01.09.2021
Elsevier BV
Subjects
Ab initio calculations
Aluminum
Antiferromagnetism
Bandgap width
Cations
Composition effects
Energy gap
Gallium
Iron
Magnetic and electronic properties
Magnetic properties
Manganese
Optical properties
Spinel
Magnetic and electronic properties
Ab initio calculations
Spinel
Bandgap width
Optical properties
Online AccessGet full text

Cover

More Information
Summary:•Fe-based spinels have inverse structure, Mn- and Co-based spinels have normal structure.•The interatomic distances and lattice parameters mainly depend on the B-site cations.•The bandgap width is determined by conductive s-states of B-site cations.•The GW approach and hybrid XC potentials do not significantly affect the bandgap width.•The applied hydrostatic pressure increase bandgap width. The effect of cation composition on the magnetic, electronic, optical, and structural properties of the spinel oxides AB2O4 (A = Fe, Mn, Co; B = Al, Ga, In) were studied within DFT-GGA + U approximation. The spinels were considered both in the normal and inverse structure. FeB2O4 (B = Al, Ga, In) spinels have an inverse structure, whereas AB2O4 (A = Mn, Co; B = Al, Ga, In) prefer a normal structure. We find that the studied spinels are antiferromagnetic materials with the composition-dependent bandgap. The bandgap width is determined by the minimum of the conductive s-band formed by B-site cations states and can be increased by the applied pressure. The microscopic mechanisms of the relationship between composition, structural and electronic properties are analyzed. The ability to manipulate the structural, electronic, and optical properties is attributed to the different s-orbital energies and sizes of the B-site cations.
ISSN:0304-8853
1873-4766
DOI:10.1016/j.jmmm.2021.168015