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

URN to cite this document:: urn:nbn:de:bvb:355-epub-447529
DOI to cite this document:: 10.5283/epub.44752

Pielnhofer, Florian ; Diehl, Leo ; Jiménez-Solano, Alberto

; Bussmann-Holder, Anette ; Schön, Christian J. ; Lotsch, Bettina V.

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Date of publication of this fulltext: 06 May 2021 14:23

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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 ...