The Effect of Degrees of Inversion on the Electronic Structure of Spinel NiCo₂O₄: A Density Functional Theory Study.

ABSTRACT: In this study, electronic structure calculations and Bader charge analysis have been completed on the inverse, intermediate, and normal spinel structures of NiCo₂O₄ in both primitive and conventional cells, using density functional theory with Hubbard U correction. Three spinel structures have been computed in the primitive cell, where the fully inverse spinel, 50% intermediate spinel, and normal spinel can be acquired by swapping Ni and Co atoms on tetrahedral and octahedral sites. Furthermore, NiCo₂O₄ with different degrees of inversion in the conventional cells was also investigated, along with their doping energies. Confirmed by the assigned formal charges, magnetic moments, and decomposed density of state, our results suggest that the

SUBMITTER: Chang TC 

PROVIDER: S-EPMC8047663 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature