Pielnhofer, Florian and Diehl, Leo and Jimenez-Solano, Alberto and Bussmann-Holder, Annette and Schoen, J. Christian and Lotsch, Bettina V. (2021) Examination of possible high-pressure candidates of SnTiO3: The search for novel ferroelectric materials. APL MATERIALS, 9 (2): 021103. ISSN 2166-532X,
Full text not available from this repository. (Request a copy)Abstract
Following the recent successful synthesis and characterization of bulk SnTiO3, its energy landscape was studied by means of density functional theory, applying different exchange-correlation and hybrid functionals. Experimentally accessible structure candidates with composition ABX(3) were identified by a database search and global exploration approach. Besides the common octahedral coordination of Ti, also fourfold and fivefold coordination spheres emerged to be reasonable structural motifs. Among the predicted high-pressure modifications, the tetragonal perovskite structure turned out to be stable at pressures between 11 GPa and 15 GPa. The possibility of a paraelectric-to-ferroelectric phase transition of the tetragonal perovskite structure was investigated by modeling the phonon spectra and soft mode behavior. Despite substantial long wavelength transverse optical mode softening, the predicted high c/a-ratio in tetragonal perovskite SnTiO3 inhibits the formation of a spontaneous reversible polarization.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DIELECTRIC-PROPERTIES; 1ST PRINCIPLES; AB-INITIO; PEROVSKITE; 1ST-PRINCIPLES; ILMENITE; CRYSTAL; PBTIO3; TRANSITION; PHASES; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 09 Sep 2022 11:24 |
| Last Modified: | 09 Sep 2022 11:24 |
| URI: | https://pred.uni-regensburg.de/id/eprint/46945 |
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