Related Experiment Video
Updated: Sep 27, 2025

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides:
Yuri A Mastrikov1, Denis Gryaznov1, Maksim N Sokolov1
1Institute of Solid State physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia.
Abstract:
The atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1-SrScO3-) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by structural octahedral coupling were constructed: edge- and face-shared. The energetic stability of these two interfaces was investigated. The mechanisms of oxygen vacancy formation and migration in both types of interfaces were modelled. It was shown that both interfaces are structurally stable and facilitate oxygen ionic migration. Oxygen vacancy formation energy in interfaces is lower than that in the regular structure, which favours the oxygen vacancy segregation within such interfaces. The calculated energy profile suggests that both types of interfaces are advantageous for oxygen ion migration in the material.
More Related Videos
Related Concept Videos
Trends in Lattice Energy: Ion Size and Charge
Electrostatic Boundary Conditions in Dielectrics
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's...
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
The Born-Haber Cycle
Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Valence Bond Theory

