Theoretical Study of Polar Spinel Surfaces: Effect of Termination and Cation Inversion on Structure and Stability

Katharina C. L. Bauerfeind,Ramona Roß,Thomas Bredow

Theoretical Study of Polar Spinel Surfaces: Effect of Termination and Cation Inversion on Structure and Stability

2020

Katharina C. L. Bauerfeind
Ramona Roß
Thomas Bredow

The effect of termination and cation distribution on the stability of low-index MgAl2O4 and ZnFe2O4 surfaces is investigated theoretically at the generalized gradient approximation and self-consist...

Keywords:

Spinel
generalized gradient
Inversion (meteorology)
Materials science
Polar
cation distribution
Thermodynamics

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