The interaction of oxygen vacancies with grain boundaries in monoclinic HfO2
- 30 November 2009
- journal article
- Published by AIP Publishing in Applied Physics Letters
- Vol. 95 (22), 222111
- https://doi.org/10.1063/1.3271184
Abstract
The diffusion and segregation of oxygen vacancies near a grain boundary in m- HfO 2 is investigated by first principles calculations. We find that both neutral and positive vacancies segregate to the grain boundary. Positive vacancies, which are mobile in the bulk with activation energies for diffusion ∼ 0.7 eV , have enhanced mobility parallel to the boundary plane but once at the boundary face high barriers to climb out.Keywords
This publication has 15 references indexed in Scilit:
- Redox‐Based Resistive Switching Memories – Nanoionic Mechanisms, Prospects, and ChallengesAdvanced Materials, 2009
- First-principles calculations of defects near a grain boundary in MgOPhysical Review B, 2009
- Atomic structure, electronic structure, and defect energetics in grain boundaries of andPhysical Review B, 2008
- Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinningApplied Physics Letters, 2008
- Diffusion of O vacancies nearinterfaces: Anab initioinvestigationPhysical Review B, 2007
- Switching the electrical resistance of individual dislocations in single-crystalline SrTiO3Nature Materials, 2006
- Oxygen vacancy migration and time-dependent leakage current behavior of Ba0.3Sr0.7TiO3 thin filmsApplied Physics Letters, 2005
- Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B, 1996
- Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis setComputational Materials Science, 1996
- Atomistic simulation of dislocations, surfaces and interfaces in MgOJournal of the Chemical Society, Faraday Transactions, 1996