Abstract
Combining group-theoretical analysis and first-principles density functional theory calculations, we confirm theoretically the antiferrodistortive phase transition in ultrathin SrTiO3 (001) TiO2-terminated films and compare it with a similar transition in the bulk. We demonstrate phonon softening at the M point of the surface Brillouin zone and analyze the change in the calculated electronic and phonon properties upon phase transition.
| Original language | English |
|---|---|
| Article number | 241407 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 88 |
| Issue number | 24 |
| DOIs | |
| Publication status | Published - 17 Dec 2013 |
Fingerprint
Dive into the research topics of 'Theoretical modeling of antiferrodistortive phase transition for SrTi O 3 ultrathin films'. Together they form a unique fingerprint.Cite this
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver