Dynamical mean-field study of a photon-mediated ferroelectric phase transition

Lenk, Katharina; Li, Jiajun; Werner, Philipp; Eckstein, Martin

doi:10.1103/physrevb.106.245124

Cited by 11 publications

(8 citation statements)

References 58 publications

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“…The latter sets polaritonics apart from Floquet engineering, which typically suffers from heating and uncontrolled dissipation processes . Besides the specific control of chemical reactivity, polaritonics has been shown to give rise to a myriad of effects that range from commanding single molecules, − over altering energy transfer, − to the control of phase transitions in extended systems. − …”

Section: Introductionmentioning

confidence: 99%

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Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics

Schäfer,

Fojt,

Lindgren

et al. 2024

J. Am. Chem. Soc.

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Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates mostly from the fact that accurately predicting vibrational and reactive dynamics for soluted ensembles of realistic molecules is no small endeavor, and adding (collective) strong light−matter interaction does not simplify matters. Here, we establish a framework based on a combination of machine learning (ML) models, trained using density-functional theory calculations and molecular dynamics to accelerate such simulations. We then apply this approach to evaluate strong coupling, changes in reaction rate constant, and their influence on enthalpy and entropy for the deprotection reaction of 1-phenyl-2trimethylsilylacetylene, which has been studied previously both experimentally and using ab initio simulations. While we find qualitative agreement with critical experimental observations, especially with regard to the changes in kinetics, we also find differences in comparison with previous theoretical predictions. The features for which the ML-accelerated and ab initio simulations agree show the experimentally estimated kinetic behavior. Conflicting features indicate that a contribution of dynamic electronic polarization to the reaction process is more relevant than currently believed. Our work demonstrates the practical use of ML for polaritonic chemistry, discusses limitations of common approximations, and paves the way for a more holistic description of polaritonic chemistry.

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Section: Introductionmentioning

confidence: 99%

“… 20 Besides the specific control of chemical reactivity, polaritonics has been shown to give rise to a myriad of effects that range from commanding single molecules, 21 − 26 over altering energy transfer, 27 − 43 to the control of phase transitions in extended systems. 44 − 48 …”

Section: Introductionmentioning

confidence: 99%

Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics

Schäfer,

Fojt,

Lindgren

et al. 2024

J. Am. Chem. Soc.

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“…The bosonic mode key to our pairing model is provided by a low energy surface phonon polariton that exists in the quantum paraelectric SrTiO 3 and couples the two bands through their dipole moment. 42 We compute this light-matter coupling using the mode functions obtained in Ref. 43 for the surface polaritons, and approximate the resulting coupling by a box function g(q) = g θ(|q| − 1 d ), where d is the distance between the graphene and the SrTiO 3 surface which provides a natural cut-off for surface plasmon induced interactions.…”

Section: Mechanism For Induced Electron-electron Attractionmentioning

confidence: 99%

Theory of resonantly enhanced photo-induced superconductivity

Eckhardt¹,

Chattopadhyay²,

Kennes³

et al. 2023

Preprint

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Optical driving of materials has emerged as a promising tool to control their macroscopic properties. In this work we present a microscopic mechanism for efficiently photo-inducing superconductivity. We investigate an attractive electron-electron interaction mediated by a boson that couples to an electronic transition between two bands separated by a band gap. While this attraction is small in equilibrium, we find that it can be increased by several orders of magnitude when the bosons are driven into a nonthermal state. Moreover, not only is the induced attraction enhanced when the bosons are driven, but this enhancement is further amplified when the boson is near-resonant to the electronic interband excitation energy, making this mechanism a potentially ideal candidate for efficient photo-induced superconductivity. We first use exact diagonalisation calculations of a two-site model to prove that pairing is indeed resonantly enhanced out-of equilibrium. We then investigate the potential of this mechanism to increase the superconducting transition temperature, and find by investigating the gap equation that pairing is resonantly amplified when the bosons are in a nonthermal state. We argue that our proposed mechanism provides a simple prescription for designing new platforms that enable photo-induced superconductivity at significant temperatures and moderate driving strengths, and estimate a transition temperature Tc ≈ 5K for a SrTiO3graphene heterostructure.

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“…42 The bosonic mode within our pairing model is provided by a low energy surface-phonon-polariton 43,44 that exists in the quantum paraelectric SrTiO 3 and couples to the interband transition in gapped graphene through its dipole moment. 50,51 We compute the relevant light-matter coupling using the mode functions obtained in Ref. 52 for the surface polaritons, and approximate the resulting coupling by a box function g(q) = g θ(|q| − 1 d ), where d is the distance between the graphene and the SrTiO 3 surface which provides a natural short-wavelength cut-off for surfacephonon-polariton induced interactions.…”

Section: And the Dispersion Relation Of The Lower Band |ξC|mentioning

confidence: 99%

Theory of resonantly enhanced photo-induced superconductivity

Michael,

Eckhardt,

Chattopadhyay

et al. 2023

Preprint

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Optical driving of materials has emerged as a versatile tool to control their properties, with photo-induced superconductivity being among the most fascinating examples. In this work, we show that light or lattice vibrations coupled to an electronic interband transition naturally give rise to electron-electron attraction that may be enhanced when the underlying boson is driven into a non-thermal state. We find this phenomenon to be resonantly amplified when tuning the boson’s frequency close to the energy difference between the two electronic bands. This result offers a simple microscopic mechanism for photo-induced superconductivity and provides a recipe for designing new platforms in which light-induced superconductivity can be realized. We propose a concrete setup consisting of a graphene hBN-SrTiO3 heterostructure, for which we estimate a superconducting Tc that may be achieved upon driving the system.

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Dynamical mean-field study of a photon-mediated ferroelectric phase transition

Cited by 11 publications

References 58 publications

Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics

Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics

Theory of resonantly enhanced photo-induced superconductivity

Theory of resonantly enhanced photo-induced superconductivity

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