Structural and electronic properties of CaTiO3 polymorphs and 2D-derived systems: a theoretical investigation

Marta Loletti, Costanza Borghesi, Riccardo Rurali () and Giacomo Giorgi ()
Additional contact information
Marta Loletti: Università degli Studi di Perugia
Costanza Borghesi: Università degli Studi di Perugia
Riccardo Rurali: Institut de Ciència de Materials de Barcelona, ICMAB–CSIC
Giacomo Giorgi: Università degli Studi di Perugia

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 4, 1-13

Abstract: Abstract Oxide perovskite materials exhibit intriguing optical and electrical properties that are widely exploited in ceramics and optoelectronic devices. With particular emphasis on its application for photocatalysis, this study aims to theoretically characterize the structural and electronic features of CaTiO3, both as a stand-alone material and as a possible component in heterostructures. By means of a campaign of ab-initio calculations, we have revised the polymorphic nature of the material through an extensive analysis of its structural and electronic properties. Although standard DFT clearly confirms its intrinsic underestimation in predicting the excited state properties, by applying the recently introduced DFT $$-\frac{1}{2}$$ - 1 2 method to the bandgap and dispersion calculations, we find very good agreement with experimental reported data. Finally, we include the investigation of dimensionally reduced CaTiO3-based surfaces and nanosheets, opening the way to interesting possibilities for additional novel supports and photocatalysts with unique features. Graphical abstract

Date: 2025
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-025-00918-1 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:98:y:2025:i:4:d:10.1140_epjb_s10051-025-00918-1

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-025-00918-1

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().