Guest Seminar - Developing Novel Ab-Initio Methods to Understand and Design Complex Ferroelectrics Systems - Prof. Laurent Bellaiche

Abstract
Peng Chen,^1,2 Zhijun Jiang,^3,4 Charles Paillard,^1,5 Sergey Prosandeev,¹ Alejandro Mercado Tejerina,¹ Dawei Wang,¹ and L. Bellaiche^1,6

¹Smart Ferroic Materials Center, Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas 72701, USA

² Department of Physics Guangdong Technion – Israel Institute of Technology, Shantou, Guangdong Province, China

³Ministry of Education Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic Physics, School of Physics, Xi’an Jiaotong University, Xi’an 710049, China

⁴State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai 200433, China

⁵ Université Paris-Saclay, CentraleSupélec, CNRS, Laboratoire SPMS, 91190, Gif-sur-Yvette, France.

⁶ Department of Materials Science and Engineering, Tel Aviv University, Ramat Aviv, Tel Aviv 6997801, Israel

In the 1990’s, first-principles-based methods began to be commonly used and/or developed to investigate simple ferroelectrics such as BaTiO₃ or PbTiO₃. Since then, these schemes have been generalized to understand much more complex systems and phenomena and even to predict striking features that were then experimentally confirmed. However, several current issues in the world of ferroelectrics would still require the development of novel ab-initio schemes to gain a deeper insight into them. This includes:

• Moiré patterns recently observed in twisted BaTiO₃ layers [1]
• Electro-optic and elasto-optic responses at finite temperature, in low-dimensional systems, and/or in the THz regime [2]
• The experimental discovery that some III-V nitride semiconductors, such as (Al,Sc)N solid solutions, are ferroelectric [3].

The aim of this Talk is to discuss the recent development and use of several novel first-principles approaches that allow to tackle all these issues, providing an unprecedented insight into them along with new predictions to be experimentally checked [4-9].

The authors thank the Vannevar Bush Faculty Fellowship (VBFF) from the Department of Defense, the MonArk NSF Quantum Foundry supported by the National Science Foundation Q-AMASE-I Program under NSF Award No.DMR-1906383, the ARO Grants No. W911NF-21-1-011,  W911NF-23-S-0001 and W911NF-21-2-0162 (ETHOS-MURI), the ONR Grant N00014-21-1-2086 and an impact 3.0 grant from ARA for studies on Moiré patterns, and electro-optic and elasto-optic conversions. Research on nitride modeling at the University of Arkansas is primarily supported by the U. S. Department of Energy (DOE), Office of Science, Basic Energy Science (BES), under award No. DE-SC0025479.

References:

[1] G. Sánchez-Santolino et al., Nature (London), 626, 529 (2024).

[2] L. Chen et al., Applied Physics Letters 105, 112903 (2013).

[3] S. Fichtner et al., Journal of Applied Physics 125, 114103 (2019).

[4] S. Prosandeev, C. Paillard and L. Bellaiche, Physical Review B 111, L180103 (2025).

[5] Z. Zhang et al., Bellaiche, Physical Review B 110, L100101 (2024).

[6] S. Prosandeev, C. Paillard and L. Bellaiche, Physical Review Letters 132, 196901 (2024).

[7] Z. Jiang et al., Physical Review B 109, 165414 (2024).

[8] S. Prosandeev, C. Paillard and L. Bellaiche, Physical Review B 110, L220102 (2024).

[9] P. Chen et al, Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides. Submitted.

Biography

Laurent Bellaiche is a Distinguished Professor in the Department of Physics and in the Institute for Nanoscience and Engineering at the University of Arkansas. He is also the Twenty-First Century Endowed Professor in Optics, Nanoscience and Science Education at the University of Arkansas since July 2006, and the vice-director of the Smart Ferroic Materials Center (SFMC) at the University of Arkansas since 2024.

His group has co-authored about 490 refereed journal articles, including 99 in Physical Review Letters, 51 in Nature journals, 4 in Science journals, 1 in Reviews of Modern Physics, 2 in PNAS, 19 in Advanced Materials journals and 4 in Nano Letters. These publications have been quoted over 30,000 times, with a corresponding h-index of 88 as of November 06, 2025.

He received the Ralph Powe Junior Faculty Enhancement Award from ORAU in 1999, the CAREER award from the National Science Foundation (2000), and the Alumni Association’s 2009 Faculty Distinguished Achievement Award in Research. He has been elected a fellow of the American Physical Society in 2011, and of the Arkansas Research Alliance (ARA) in 2017. He was named an SEC Faculty Achievement Award recipient in 2019 and received the Vannevar Bush Faculty Fellowship (VBFF) from the Department of Defense in 2020.

He is a Senior Professor by Special Appointment in the Faculty of Engineering at Tel Aviv University, since July 2024.