1. Advanced first principles-based study using berry polarization and wannier formulation to explore the promising ferroelectric material SnTiO3.
- Author
-
Belboukhari, Aimad, Benchtia, Mohammed, Bakak, Abderrahim, Jallal, Said El, Koumina, My Abdelaziz, Bentaleb, Khaled Ait, Mezzane, Daoud, and Gagou, Yaovi
- Subjects
FERROELECTRIC materials ,GEOMETRIC quantum phases ,CHEMICAL bonds ,FERROELECTRICITY ,BERRIES - Abstract
Ferroelectricity is a crucial property for numerous applications and is fundamentally important for exploring a significant class of smart materials. One of the primary objectives of many theoretical approaches is to efficiently predict new promising ferroelectric compounds by gaining deep insights into their behavior, thus optimizing their performance across various shapes, geometries, and scales. Among the most compelling and exciting approaches is the intimate combination of Berry phase and Maximally Localized Wannier formulation. Therefore, our study aims to leverage these theoretical advancements to systematically investigate the electronic, chemical bonding, ferroelectric, and piezoelectric properties of the promising hypothetical bulk system SnTiO
3 by comparing it with its isomorph PbTiO3 . Subsequently, we will expand our comparison to slab properties, such as the effects of slab thickness on electronic properties, employing the robust Wannier-based Tight Binding model. [ABSTRACT FROM AUTHOR]- Published
- 2024
- Full Text
- View/download PDF