Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory
- Author(s)
- Carla Verdi, Luigi Ranalli, Cesare Franchini, Georg Kresse
- Abstract
We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potentials and the stochastic self-consistent harmonic approximation, we investigate the cubic to tetragonal transition in strontium titanate and show that the paraelectric phase is stabilized by anharmonic quantum fluctuations. We find that a quantitative understanding of the quantum paraelectric behavior requires a higher-level treatment of electronic correlation effects via the random phase approximation. This approach enables detailed studies of emergent properties in strongly anharmonic materials beyond density-functional theory.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- The University of Sydney, University of Bologna, VASP Software GmbH
- Journal
- Physical Review Materials
- Volume
- 7
- No. of pages
- 6
- ISSN
- 2475-9953
- DOI
- https://doi.org/10.48550/arXiv.2211.09616
- Publication date
- 03-2023
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics, 103043 Computational physics
- ASJC Scopus subject areas
- Materials Science(all), Physics and Astronomy (miscellaneous)
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/quantum-paraelectricity-and-structural-phase-transitions-in-strontium-titanate-beyond-density-functional-theory(705cbb90-a17d-4ac4-b562-50f88ec7c002).html