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Pielnhofer, Florian ; Diehl, Leo ; Jiménez-Solano, Alberto ; Bussmann-Holder, Anette ; Schön, Christian J. ; Lotsch, Bettina V.

Examination of possible high-pressure candidates of SnTiO3: The search for novel ferroelectric materials

Pielnhofer, Florian, Diehl, Leo, Jiménez-Solano, Alberto , Bussmann-Holder, Anette, Schön, Christian J. und Lotsch, Bettina V. (2021) Examination of possible high-pressure candidates of SnTiO3: The search for novel ferroelectric materials. APL Materials 2021 (9), 021103.

Veröffentlichungsdatum dieses Volltextes: 06 Mai 2021 14:23
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.44752


Zusammenfassung

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 ...

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.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftAPL Materials
Verlag:AIP Publishing
Ort der Veröffentlichung:MELVILLE
Band:2021
Nummer des Zeitschriftenheftes oder des Kapitels:9
Seitenbereich:021103
Datum2 Februar 2021
InstitutionenChemie und Pharmazie > Institut für Anorganische Chemie > Lehrstuhl Prof. Dr. Arno Pfitzner
Identifikationsnummer
WertTyp
10.1063/5.0029968DOI
Stichwörter / KeywordsDIELECTRIC-PROPERTIES; 1ST PRINCIPLES; AB-INITIO; PEROVSKITE; 1ST-PRINCIPLES; ILMENITE; CRYSTAL; PBTIO3; TRANSITION; PHASES;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-447529
Dokumenten-ID44752

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