Please use this identifier to cite or link to this item:
|Title:||First-principles study of native point defects in hafnia and zirconia|
|Citation:||Zheng, J.X., Ceder, G., Maxisch, T., Chim, W.K., Choi, W.K. (2007-03-14). First-principles study of native point defects in hafnia and zirconia. Physical Review B - Condensed Matter and Materials Physics 75 (10) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.75.104112|
|Abstract:||A first-principles study of native point defects in hafnia (Hf O2) and zirconia (Zr O2) is carried out to identify dominant defects under different oxygen chemical potentials and Fermi levels. Oxygen vacancies and oxygen interstitials in both Hf O2 and Zr O2 show negative- U behavior. It is shown that Hf O2 is less prone to the formation of oxygen point defects than Zr O2 under the same oxygen chemical potential. When the Fermi level is constrained to be within the band gap of silicon, the dominant defects are negatively charged hafnium or zirconium vacancies under intermediate to high oxygen chemical potential. We find no evidence for magnetic defects. © 2007 The American Physical Society.|
|Source Title:||Physical Review B - Condensed Matter and Materials Physics|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Jul 16, 2018
WEB OF SCIENCETM
checked on Jun 20, 2018
checked on May 12, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.