Water insertion and combined interstitial-vacancy oxygen conduction in the layered perovskites La1.2Sr0.8−xBaxInO4+δ

Oxygen vacancy and hole conduction in amorphous TiO2.

The amorphous titanium dioxide (a-TiO2) has drawn attention recently due to the finding that it holds promise for coating conventional photoelectrodes for corrosion protection while still allowing the holes to transport to the surface. The mechanism of hole conductivity at a level much higher than the edge of the valence band is still a mystery. In this work, an amorphous TiO2 model is obtained...

Computational study of interstitial oxygen and vacancy-oxygen complexes in silicon

The formation and binding energies, the ionization levels, the structures, and the local vibrations of Oi , O2i , O3i , VO, VO2, and V2O (V5vacancy! in silicon are calculated using a self-consistent total-energy pseudopotential method. The most important results are as follows: The ionization levels and associated structures are given for VO and V2O as well as the local vibration modes for the ...

High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

ABO3 perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In this work, we present an exhaustive dataset of formation energies of 5,329 cubic and distorted per...

Topochemical Manipulation of Layered Perovskites

Zinc vacancy and oxygen interstitial in ZnO revealed by sequential annealing and electron irradiation

Rights: © 2012 American Physical Society (APS). This is the accepted version of the following article: Knutsen, K. E. & Galeckas, A. & Zubiaga, A. & Tuomisto, Filip & Farlow, G. C. & Svensson, B. G. & Kuznetsov, A. Yu. 2012. Zinc vacancy and oxygen interstitial in ZnO revealed by sequential annealing and electron irradiation. Physical Review B. Volume 86, Issue 12. 121203/1-5. ISSN 1098-0121 (p...