Properties of mixed transition metal oxides: MM′O3 in corundum-type structures (M,M′=Al,Ti,V,Cr,and Fe) - Sorbonne Université
Article Dans Une Revue Physical Review Materials Année : 2018

Properties of mixed transition metal oxides: MM′O3 in corundum-type structures (M,M′=Al,Ti,V,Cr,and Fe)

Jacek Goniakowski
C. Noguera

Résumé

The growing interest of modern technologies for oxide materials is in part due to the possibility of their doping and/or mixing, which often leads to artificial compounds with tunable properties, such as, e.g., the gap width or the band edge positions. However, engineering of mixed oxide materials requires a better fundamental understanding of their structural, electronic, and ordering properties, well beyond low doping levels, and with a reference to their parent materials. In the present work, a series of mixed MM'O3 oxides (M, M' = Al, Ti, V, Cr, Fe) in three corundum-type structures: ilmenite, LiNbO3, and C is studied by means of first principles DFT+U simulations. We find that, regardless the precise atomic structure, the local structural and electronic characteristics of most of the compounds are very close to those of their parent corundum M2O3 oxides. The two noticeable exceptions are TiVO3 and TiFeO3, for which the structural, electronic, and magnetic characteristics are consistent with a mixing-induced change of the cation oxidation states. We show that this actual oxydo-reduction process can be rationalized by analyzing the relative band edge positions of the parent oxides. The formation energies of these mixed oxides correlate well with the experimental evidence and, within a mean field approximation, allow predicting the thermodynamics of solid solutions M1−xM'xO3 at finite temperature.
Fichier principal
Vignette du fichier
Le et al. - 2018 - Properties of mixed transition metal oxides $M{M} (1).pdf (980.44 Ko) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-01911238 , version 1 (05-11-2018)

Identifiants

Citer

H.-L. Le, Jacek Goniakowski, C. Noguera. Properties of mixed transition metal oxides: MM′O3 in corundum-type structures (M,M′=Al,Ti,V,Cr,and Fe). Physical Review Materials, 2018, 2 (8), pp.085001. ⟨10.1103/PhysRevMaterials.2.085001⟩. ⟨hal-01911238⟩
62 Consultations
528 Téléchargements

Altmetric

Partager

More