Abstract
We have studied the surfaces of zirconia (Formula presented) by first-principles calculations using density functional theory. We predict surface energies and relaxations for the principal surfaces of different bulk phases of zirconia. We find that the stoichiometric tetragonal(111) and monoclinic(1¯11) are the most stable surfaces. We find a strong linear correlation between surface energies before and after relaxing the surface ions. Our predicted surface energies also provide insight into the tetragonal-monoclinic phase transition in small (Formula presented) particles.
Original language | English (US) |
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Pages (from-to) | 8050-8064 |
Number of pages | 15 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 58 |
Issue number | 12 |
DOIs | |
State | Published - 1998 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics