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RESEARCH PRODUCT
Theoretical modeling of antiferrodistortive phase transition forSrTiO3ultrathin films
D. GryaznovD. GryaznovEvgeny BlokhinEugene A. KotominEugene A. KotominJoachim MaierRobert A. EvarestovRobert A. Evarestovsubject
Brillouin zoneSurface (mathematics)Condensed Matter::Materials SciencePhase transitionMaterials scienceCondensed matter physicsPhononCondensed Matter::SuperconductivityCondensed Matter::Strongly Correlated ElectronsDensity functional theoryCondensed Matter PhysicsSofteningElectronic Optical and Magnetic Materialsdescription
Combining group-theoretical analysis and first-principles density functional theory calculations, we confirm theoretically the antiferrodistortive phase transition in ultrathin SrTiO${}_{3}$ (001) TiO${}_{2}$-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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-12-17 | Physical Review B |