April 22 - 26, 2024
Seattle, Washington
May 7 - 9, 2024 (Virtual)

Event Supporters

2024 MRS Spring Meeting
QT01.05.03

First-Principles Machine-Learning Quantum Dynamics at 0K in SrTiO3: Light-Induced Ultrafast Ferroelectric Transition

When and Where

Apr 24, 2024
2:15pm - 2:30pm
Room 420, Level 4, Summit

Presenter(s)

Co-Author(s)

Francesco Libbi1,Lorenzo Monacelli2,Anders Johansson1,Boris Kozinsky1

Harvard University1,EPFL2

Abstract

Francesco Libbi1,Lorenzo Monacelli2,Anders Johansson1,Boris Kozinsky1

Harvard University1,EPFL2
Low temperature nonequilibrium quantum dynamics in crystals is extremely challenging, and has not been possible to perform on materials of realistic complexity. In this work we develop a novel technique, the time-dependent self-consistent harmonic approximation (TDSCHA [1]), and use it to simulate the quantum dynamics in SrTiO3 at 0K. We combine TDSCHA with state-of-the-art machine learning force fields to accelerate calculations by multiple orders of magnitude compared to first principles dynamics.<br/>We study the light-induced ferroelectric transition in SrTiO3, where nuclear quantum fluctuations play a major role in stabilizing the paraelectric phase at low temperatures.<br/>Our approach allows for an unprecedented description of the light-induced ferroelectric transition due to the absence of ad-hoc parameters, paving the way to the development of next-generation ultrafast nonvolatile memories.<br/><br/>[1] Lorenzo Monacelli and Francesco Mauri, Time-dependent self-consistent harmonic approximation: Anharmonic nuclear quantum dynamics and time correlation functions, Phys. Rev. B tel:103104305 (2021)

Symposium Organizers

Ajay Ram Srimath Kandada, Wake Forest University
Nicolò Maccaferri, Umeå University
Chiara Trovatello, Columbia University
Ursula Wurstbauer, Technical University of Munich

Symposium Support

Bronze
LIGHT CONVERSION

Session Chairs

Alberto De la Torre
Chiara Trovatello

In this Session