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ETSF online seminar by Lorenzo Monacelli: Friday ... (No replies)

berger
5 months ago
berger 5 months ago
Dear colleagues,
 
The next ETSF seminar will be given by Lorenzo Monacelli from the Sapienza University of Rome on Friday March 15 at 14:00 CET. 
The title of the talk is “Exploring Quantum Nuclear Dynamics in SrTiO3 with THz Pump-Probe employing First-Principles Simulations”. 
Below you will find an abstract of the seminar.
 
To participate please follow the zoom link below.
 
Best wishes,
Arjan Berger
 
Abstract:
 
Advancements in laser technology have unlocked the potential to observe the real-time dynamics of nuclei on the femtosecond scale. Strontium titanate (SrTiO3) presents a unique case as a quantum paraelectric material, characterized by its near-ferroelectric transition at low temperatures, which is inhibited by quantum nuclear fluctuations. In this study, we simulate from first principles the time-resolved quantum nuclear dynamics of SrTiO3 under pulsed THz radiation targeting the mode responsible for ferroelectricity. Our novel first-principles approach based on the Time-Dependent Self-Consistent Harmonic Approximation (TD-SCHA)[1] not only accurately replicates the spectral features identified in time-resolved X-ray signals (like energy upconversion[2]) without any fitted parameter, but also reveals the complex energy redistribution processes among all modes following phonon-phonon scattering. We also show how it is possible to stabilize a dynamical ferroelectric phase[3,4] thanks to the transient strain induces by the nonlinear dynamics of nuclei.
 
[1] L Monacelli and F Mauri, Phys. Rev. B 103, 104305 (2021)
[2] M Kozina et al, Nat Phys, 15, 387 (2019)
[3] T F Nova et al, Science, 364, 1075 (2019)
[4] X Li et al, Science, 364, 1079 (2019)
 
====================================
 
Speaker: Lorenzo Monacelli
 
Title: Exploring Quantum Nuclear Dynamics in SrTiO3 with THz Pump-Probe employing First-Principles Simulations
 
Date and Time: March 15, 2024 14:00 CET
 
Zoom link:
 
 
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Ab initio (from electronic structure) calculation of complex processes in materials