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Meeting MS&T21: Materials Science & Technology
Symposium Accelerating Materials Science with Big Data and Machine Learning
Presentation Title Searching for New Ferroelectric Materials Browsing a High-throughput Phonon Database
Author(s) Maksim Markov, Louis Alaerts, Henrique Pereira Coutada Miranda, Guido Petretto, Wei Chen, Janine George, Eric Bousquet, Philippe Ghosez, Gian-Marco Rignanese, Geoffroy Hautier
On-Site Speaker (Planned) Geoffroy Hautier
Abstract Scope Ferroelectric materials are of great fundamental and applied interests with wide applications in many technologies such as electric capacitors, piezoelectric sensors, non-volatile memory devices, or energy converters. In this work, we search for new ferroelectrics by using high-throughput computing and a recently built database of more than 2,000 phonons. Browsing the phonon database, we identify materials exhibiting dynamically unstable polar phonon modes, a signature of a potential ferroelectric. We discuss the structure and chemistries emerging from high-throughput approaches and highlight the challenges in finding ferroelectric materials. We then focus on one new family of ferroelectric materials discovered through high-throughput screening: the anti-Ruddlesden-Popper phases of formula A4X2O with A: a +2 alkali-earth or rare-earth element and X: a −3 anion Bi, Sb, As and P. We show that significant ferroelectricity is present in Ba4Sb2O and demonstrate that Eu4Sb2O is a rare example of a material combining coupled ferroelectricity and ferromagnetism.


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