Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3

Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3

Electronic and dielectric properties are essential for understanding many functional materials, predicting their behavior and optimizing their performance across different shapes, geometries and scales. Several approaches were developed and explored to investigate more or less deeply the appropriate...

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Bibliographic Details
Main Authors: Aimad Belboukhari, Souad Ait Saghir, Abderrahim Bakak, Said El-Jallal, Khaled Ait Bentaleb, My Abdelaziz Koumina, Daoud Mezzane, Yaovi Gagou
Format: Article
Language:English
Published: World Scientific Publishing 2025-04-01
Series:Journal of Advanced Dielectrics
Subjects:
Berry phase
Wannier centers
MLWF based tight-binding simulation
ferroelectrics
slab system
Born effective charge
Online Access:https://www.worldscientific.com/doi/10.1142/S2010135X24500206
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https://www.worldscientific.com/doi/10.1142/S2010135X24500206

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