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...
Saved in:
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
World Scientific Publishing
2025-04-01
|
| Series: | Journal of Advanced Dielectrics |
| Subjects: | |
| Online Access: | https://www.worldscientific.com/doi/10.1142/S2010135X24500206 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1841557058520875008 |
|---|---|
| author | Aimad Belboukhari Souad Ait Saghir Abderrahim Bakak Said El-Jallal Khaled Ait Bentaleb My Abdelaziz Koumina Daoud Mezzane Yaovi Gagou |
| author_facet | Aimad Belboukhari Souad Ait Saghir Abderrahim Bakak Said El-Jallal Khaled Ait Bentaleb My Abdelaziz Koumina Daoud Mezzane Yaovi Gagou |
| author_sort | Aimad Belboukhari |
| collection | DOAJ |
| description | 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 properties. One of the most appealing, accurate and efficient approach is first principle simulations based on modern theory of polarization. Especially with the increased availability of powerful computational resources and techniques. Building upon these advancements, our contribution aims to elucidate an efficient methodology for studying electronic and dielectric properties by applying the Berry phase and Maximally Localized Wannier functions methods. Our exploration will initially focus on a systematic study of the electronic, chemical bonding, ferroelectric and piezoelectric properties of the well-known prototypical bulk system PbTiO3. Subsequently, we will extend our study to examine slab properties as surface termination and slab thickness effect on electronic properties, utilizing the robust Wannier-justified Tight Binding model. |
| format | Article |
| id | doaj-art-edc37bd2e26144aca5f807c0c3198571 |
| institution | Kabale University |
| issn | 2010-135X 2010-1368 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | World Scientific Publishing |
| record_format | Article |
| series | Journal of Advanced Dielectrics |
| spelling | doaj-art-edc37bd2e26144aca5f807c0c31985712025-01-07T03:28:07ZengWorld Scientific PublishingJournal of Advanced Dielectrics2010-135X2010-13682025-04-01150210.1142/S2010135X24500206Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3Aimad Belboukhari0Souad Ait Saghir1Abderrahim Bakak2Said El-Jallal3Khaled Ait Bentaleb4My Abdelaziz Koumina5Daoud Mezzane6Yaovi Gagou7LIRBEM Lab, Cadi-Ayyad University, ENS-Marrakech, MoroccoLIRBEM Lab, Cadi-Ayyad University, ENS-Marrakech, MoroccoLIRBEM Lab, Cadi-Ayyad University, ENS-Marrakech, MoroccoLIRBEM Lab, Cadi-Ayyad University, ENS-Marrakech, MoroccoLPMS, Faculty of Science, Ibn Tofail University, Kenitra, MoroccoLIRBEM Lab, Cadi-Ayyad University, ENS-Marrakech, MoroccoIMED-Lab, Cadi-Ayyad University, FST-Marrakech, MoroccoLPMC, University of Picardie Jules Verne, Amiens, FranceElectronic 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 properties. One of the most appealing, accurate and efficient approach is first principle simulations based on modern theory of polarization. Especially with the increased availability of powerful computational resources and techniques. Building upon these advancements, our contribution aims to elucidate an efficient methodology for studying electronic and dielectric properties by applying the Berry phase and Maximally Localized Wannier functions methods. Our exploration will initially focus on a systematic study of the electronic, chemical bonding, ferroelectric and piezoelectric properties of the well-known prototypical bulk system PbTiO3. Subsequently, we will extend our study to examine slab properties as surface termination and slab thickness effect on electronic properties, utilizing the robust Wannier-justified Tight Binding model.https://www.worldscientific.com/doi/10.1142/S2010135X24500206Berry phaseWannier centersMLWF based tight-binding simulationferroelectricsslab systemBorn effective charge |
| spellingShingle | Aimad Belboukhari Souad Ait Saghir Abderrahim Bakak Said El-Jallal Khaled Ait Bentaleb My Abdelaziz Koumina Daoud Mezzane Yaovi Gagou Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3 Journal of Advanced Dielectrics Berry phase Wannier centers MLWF based tight-binding simulation ferroelectrics slab system Born effective charge |
| title | Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3 |
| title_full | Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3 |
| title_fullStr | Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3 |
| title_full_unstemmed | Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3 |
| title_short | Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3 |
| title_sort | efficient exploration of electronic and dielectric properties using advanced first principles analysis grounded in modern theory of polarization application to pbtio3 |
| topic | Berry phase Wannier centers MLWF based tight-binding simulation ferroelectrics slab system Born effective charge |
| url | https://www.worldscientific.com/doi/10.1142/S2010135X24500206 |
| work_keys_str_mv | AT aimadbelboukhari efficientexplorationofelectronicanddielectricpropertiesusingadvancedfirstprinciplesanalysisgroundedinmoderntheoryofpolarizationapplicationtopbtio3 AT souadaitsaghir efficientexplorationofelectronicanddielectricpropertiesusingadvancedfirstprinciplesanalysisgroundedinmoderntheoryofpolarizationapplicationtopbtio3 AT abderrahimbakak efficientexplorationofelectronicanddielectricpropertiesusingadvancedfirstprinciplesanalysisgroundedinmoderntheoryofpolarizationapplicationtopbtio3 AT saideljallal efficientexplorationofelectronicanddielectricpropertiesusingadvancedfirstprinciplesanalysisgroundedinmoderntheoryofpolarizationapplicationtopbtio3 AT khaledaitbentaleb efficientexplorationofelectronicanddielectricpropertiesusingadvancedfirstprinciplesanalysisgroundedinmoderntheoryofpolarizationapplicationtopbtio3 AT myabdelazizkoumina efficientexplorationofelectronicanddielectricpropertiesusingadvancedfirstprinciplesanalysisgroundedinmoderntheoryofpolarizationapplicationtopbtio3 AT daoudmezzane efficientexplorationofelectronicanddielectricpropertiesusingadvancedfirstprinciplesanalysisgroundedinmoderntheoryofpolarizationapplicationtopbtio3 AT yaovigagou efficientexplorationofelectronicanddielectricpropertiesusingadvancedfirstprinciplesanalysisgroundedinmoderntheoryofpolarizationapplicationtopbtio3 |