Abstract
The electronic structure and stabilization energy of isolated defects and defect clusters in wustite Fe1-xO is studied by the first-principles local-density theory. The embedded-cluster model is used to obtain linear combination of atomic orbitals expansions of one-electron properties in the discrete-variational scheme. The stability of the 4:1 interstitial cluster relative to simple defects is verified, and the tendency of 4:1 clusters to aggregate is explored. Open edge- and vertex-shared aggregates which permit the close approach of charge-compensating Fe3+ ions are found to be energetically favored.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 4438-4454 |
| Number of pages | 17 |
| Journal | Physical Review B |
| Volume | 35 |
| Issue number | 9 |
| DOIs | |
| State | Published - 1987 |
ASJC Scopus subject areas
- Condensed Matter Physics