Polarons in the 21st Century

Schedule Flyer (pdf)

Objective:

Gathering together an interdisciplinary group of researchers working on polaron physics from different perspectives, including: first-principles calculations, quantum-field Hamiltonian approaches, theoretical/mathematical models, and experiments, representative of the condensed-matter and ultracold atoms communities. The workshop will offer the opportunity to report the status of the art, discuss new ideas, developments and establish possible interactions among the different communities.

Scientific aim of the workshop

The polaron concept was proposed by Landau in 1933 [1] to describe an electron moving in a dielectric crystal where the atoms are displaced from their equilibrium positions to screen the charge of the electron. Depending on the spatial extent of the polaron wavefunction and associated structural distortions two general types of polarons can be identified: small-polaron and large-polaron. Historically [2], the polaron problem has been studied using quantum field theory effective Hamiltonians: the large-polaron Fröhlich Hamiltonian [3] within the ‘continuum approximation’ and the small-polarons models of Yamasita-Kurosawa [4] and Holstein [5] describing the ‘hopping’ motion of small polarons. Feynman developed a superior description for the Fröhlich polaron, using path integrals [6], which represented a corner-stone in the theory of polarons, but these models Hamiltonians are often too complex to be solved analytically (for all electron-phonon coupling strength), and approximations are often needed. Many of these approximations and methods were contributed by Jozef Devreese and his collaborators in Antwerpen. Most notably, the optical response of polarons was elucidated using path integral techniques [7]. The optical response continues to allow detecting and identifying polarons in many materials of importance, most recently in superconducting strontium titanate.

Researchers have also tried to study polarons using analog systems consisting of gases of ultracold atoms. The results of these simulations provide insights into the underlying physics, as well as offer verification for the approximations made in polaron models [8]. More recently, first principles methods based on suitable extension of the density functional theory (DFT) turned out to provide an accurate microscopic description of both large and small polarons and predicted material-specific polaron properties [9,10,11,12]. Using DFT-based approaches the Vienna co-organizers (Franchini & Kresse) have opened the way to obtain more realistic, first-principles based Hamiltonians for polarons in many specific materials.

The field of polarons has not only been a testing ground for the development of novel analytical, semi-analytical, and numerical techniques. In fact, polarons are central to the often exotic behavior of oxides and polar semiconductors and are of key importance in photonic, photovoltaic, and photochemistry applications. The physical properties of the polaron (mobility, effective mass, optical characteristics, etc.) can be very different from those of the bare electron, leading to strong modifications of the electrical, thermal transport and even catalytic properties of the material. From the experimental point of view, there are different type of measurements that can be conducted which can provide useful insights on the properties of polarons both in real materials (Electron paramagnetic resonance, EPR [13], Angle resolved photoemission spectroscopy, ARPES [14], Scanning tunneling microscopy [9], UV/IR spectroscopy [15] and time-resolved optical Kerr, effect TR-OKE [10]) and in ultracold atoms [16, 17].

In this workshop we plan to provide an overview of the state of the art of polaron physics, actual challenges and future directions of research, by congregating international renowned experts coming from interdisciplinary sub-fields of physics, representative of the variegated scientific communities working on the polaron physics. Specifically:

A) Theory of polarons using effective quantum-field Hamiltonians. Following the tradition based on the seminal works of Landau, Fröhlich, Holstein, Feynman and Bogoliubov, the polaron problem stimulated a lot research aiming to solve the polaron Hamiltonians using different type of techniques, such as path integrals, strong-coupling perturbation expansions, advanced variational and exact diagonalization, Diagrammatic Monte Carlo, Dynamical Mean Field Theory.

B) Ultracold atoms. Gases of ultracold atoms, which can be artificially realized using very advanced methods such as laser cooling and evaporative cooling, represent an ideal playground for studying quantum phase transition including Bose-Einstein condensation (BEC) but also Bose and Fermi polarons. The great experimental control available in ultracold atoms provides valuable insights into the properties of interacting quantum systems and provide a unique platform to verify advanced numerical schemes.

C) First-principles quantum-mechanical modeling. First-principles approaches based on density functional theory represent a powerful theoretical and computational tool to model polarons in real materials and acquire informations on material-dependent properties. In the past 10 years there have been an upsurge of interest in the realistic modeling of polarons using DFT and a few new approaches have been proposed to improve the treatment of electron localization and electron-phonon interactions.

D) Experiments on polaronic materials. Since the first experimental observation of polaron in UO2 in 1963 several new measurements have been conducted to disclose fingerprints of polaronic behavior in materials. Not many experimental probes can be employed to inspect the nature of polarons in materials, in particular EPR, STM and ARPES, but also XPS,TR-OKE. In most cases the support of first principles calculation in necessary to provide a sound interpretation of the observations.

 

 

References:

[1] Electron motion in crystal lattices, L. D. Landau, Phys. Z. Sowjetunion 3, 664 (1933).

[2] Advances in Polaron Physics, A. S. Alexandrov and J. T. Devreese, (Springer Series in Solid-State Sciences, Vol. 159, Springer, 2009).

[3] Electrons in lattice fields, H. Fröhlich, Adv. Phys. 3, 325 (1954).

[4] On electronic current in NiO, J. Yamashita and T. Kurosawa, Phys. Chem. Solids 5, 34 (1958);

[5] Studies of polaron motion: Part II. The small polaron, T. Holstein, Ann. Phys. (USA), 8, 343 (1959).

[6] Slow Electrons in a Polar Crystal, R. P. Feynman, Phys. Rev. 97, 660 (1955).

[7] Optical Absorption of Polarons in the Feynman–Hellwarth–Iddings–Platzman Approximation, J.T. Devreese, J. De Sitter, M. Goovaerts, Phys. Rev. B. 5, 2367 (1972).

[8] Viewpoint: Bose Polarons that Strongly Interact, Fredric Chevy, Physics 9, 86 (2016); see also Diagrammatic Monte Carlo study of the Fröhlich polaron dispersion in 2D and 3D, T. Hahn, S. Klimin, J. Tempere, J. Devreese, and C. Franchini, Phys. Rev. B 97, 134305 (2018).

[9] Direct View at Excess Electrons in TiO2 Rutile and Anatase, M. Setvin, C. Franchini, X. Hao, M. Schmid, A. Janotti, M. Kaltak, C. G. Van de Walle, G. Kresse, and U. Diebold, Phys. Rev. Lett. 113, 086402 (2014).

[10] Large polarons in lead halide perovskites, Kiyoshi Miyata, Daniele Meggiolaro, M. Tuan Trinh, Prakriti P. Joshi, Edoardo Mosconi, Skyler C. Jones, Filippo De Angelis and X.-Y. Zhu, Sci. Adv. 2017; 3:e1701217

[11] Polaron-driven surface reconstructions,
M. Reticcioli, M. Setvin, X. Hao, P. Flauger, . Kresse, M. Schmid, U. Diebold, C. Franchini
Phys. Rev. X 7, 031053 (2017)
DOI:https://doi.org/10.1103/PhysRevX.7.031053 

[12] Electron-phonon interactions from first principles. Feliciano Giustino. Rev. Mod. Phys. 89, 015003 (2017)

[13] Intrinsic small polarons in rutile TiO2, Shan Yang, A. T. Brant, N. C. Giles, and L. E. Halliburton, Intrins Phys. Rev. B , 87 125201 (2013).

[14] Tunable Polaronic Conduction in Anatase TiO2, S. Moser, L. Moreschini, J. Jaćimović, O. S. Barišić, H. Berger, A. Magrez, Y. J. Chang, K. S. Kim, A. Bostwick, E. Rotenberg, L. Forró, and M. Grioni, Phys. Rev. Lett. 110, 196403 (2013).

[15] Evidence for photogenerated intermediate hole polarons in ZnO, H. Sezen, H. Shang F. Bebensee, C. Yang, M. Buchholz, A. Nefedov, S. Heissler, C. Carbogno, M. Scheffler, P. Rinke,
C. Wöll, Nature Communications 6, 6901 (2015).

[16] Bose Polarons in the Strongly Interacting Regime, M.-G. Hu, M. J. Van de Graaff, D. Kedar, J. P. Corson, E. A. Cornell, and Deborah S. Jin, Phys. Rev. Lett. 117, 055301 (2016).

[17] Observation of Attractive and Repulsive Polarons in a Bose-Einstein Condensate, N. B. Jørgensen, L. Wacker, K. T. Skalmstang, M. M. Parish, J. Levinsen, R. S. Christensen, G. M. Bruun, and Jan J. Arlt, Phys. Rev. Lett. 117, 055302 (2016).

Dec. 9, 2019
09:00 — 09:20
Registration
09:20 — 09:40
Welcome (ESI director) and Opening
09:40 — 10:40
10:40 — 11:20
11:20 — 11:50
Coffee / Tea Break
12:30 — 14:00
Lunch Break
15:00 — 15:30
Coffee / Tea Break
Dec. 10, 2019
09:00 — 09:40
Feliciano Giustino (U of Texas, Austin)
Looking inside a polaron
09:40 — 10:20
Manuel Engel (U Vienna), Thomas Hahn (U Vienna)
Diagrammatic Monte Carlo for Polarons from First Principles
10:20 — 11:00
Coffee / Tea Break
11:00 — 11:40
12:20 — 14:00
Lunch Break
14:00 — 14:40
14:40 — 15:00
15:00 — 15:30
Coffee / Tea Break
15:30 — 16:10
Marco Grioni (EPFL Lausanne)
ARPES signatures of polarons
16:55 — 19:00
Poster Session
17:00 — 19:00
17:00 — 19:00
17:00 — 19:00
Sabine Körbel (Trinity College, Dublin)
Polarons at ferroelectric domain walls in BiFeO3
17:00 — 19:00
Dec. 11, 2019
09:00 — 09:40
Robert Seiringer (ISTA, Klosterneuburg)
The Fröhlich polaron at strong coupling
10:20 — 11:00
Coffee / Tea Break
11:00 — 11:40
12:20 — 14:00
Lunch Break
14:00 — 14:40
Xiaoyang Zhu (Columbia University, New York)
Ferroelectric Polarons and Belgian Waffles in Lead Halide Perovskites
15:00 — 15:30
Coffee / Tea Break
15:30 — 16:10
Richard Schmidt (MPI Quantum Optics, Garching)
Polaronic effects in condensed matter and atomic systems
19:00 — 22:00
Social Dinner Heuriger Schübel-Auer
Dec. 12, 2019
09:40 — 10:20
10:20 — 11:00
Coffee / Tea Break
12:20 — 14:00
Lunch Break
14:00 — 14:40
15:00 — 15:30
Coffee / Tea Break
15:30 — 16:10
Dec. 13, 2019
09:00 — 09:40
10:20 — 11:00
Coffee / Tea Break

Organizers

Name Affiliation
Jozef Devreese University of Antwerpen
Cesare Franchini University of Vienna
Georg Kresse University of Vienna
Jacques Tempere University of Antwerpen

Attendees

Name Affiliation
Luis Ardila Institut für Theoretische Physik
Jan Arlt University of Aarhus
Sergey Artyukhin Italian Institute of Technology, Genova
Vijaya Begum University of Duisburg-Essen
Giacomo Bighin Institute of Science and Technology Austria
Ji Chen Peking University
Frédéric Chevy Ecole Normale Supérieur Paris
Sergio Ciuchi University of L'Aquila
Aaron Deskins Worcester Polytechnic Institute
Behnood Dianat University of Modena and Reggio Emilia
Ulrike Diebold Technical University of Vienna
Cristiana Di Valentin University of Milano-Bicocca
Manuel Engel University of Vienna
Stefano Falletta EPFL Lausanne
Elaheh Ghorbani Technical University Darmstadt
Supriti Ghorui IIT Bombay
Elio Giamello University of Torino
Feliciano Giustino University of Texas at Austin
Patrick Gono EPFL Lausanne
Xavier Gonze Université Catholique Louvain
Marco Grioni EPFL Lausanne
Juan Guerra University of Giessen
Thomas Hahn University of Vienna
Kurt Hingerl Universität Linz
Matthew Houtput University of Antwerpen
Timour Ichmoukhamedov University of Antwerpen
Jiban Kangsabanik Indian Institute of Technology Bombay
Volker Karle Institute of Science and Technology Austria
Serghei Klimin University of Antwerpen
Joannis Koepsell Max Planck Institute of Quantum Optics
Sebastian Kokott Fritz-Haber-Instiut der Max-Planck-Gesellschaft
Sabine Körbel Trinity College
Juraj Krsnik Institute of Physics
Stephan Lany National Renewable Energy Laboratory
Iflah Laraib University of Delaware
Mikhail Lemeshko Institute of Science and Technology Austria
Matthias Meier Technical University of Vienna
Jarvist Moore Frost Imperial College London
Frank Ortmann Technische Universität Dresden
Michel Panhans Technische Universität Dresden
Michele Reticcioli University of Vienna
Felix Rose Max Planck Institute of Quantum Optics
Richard Schmidt Max Planck Institute of Quantum Optics
Robert Seiringer Institute of Science and Technology Austria
Annabella Selloni Princeton University
Martin Setvin Technical University of Vienna
Alexander Shluger University College London
Akash Singh Indian Institute of Science, Bengaluru
Weng Hong Sio University of Oxford
Igor Sokolović Technical University of Vienna
Chris Van de Walle University of California, Santa Barbara
Enrico Varesi Micron Technology, Inc.
Carla Verdi University of Vienna
Alison Walker University of Bath
Julia Wiktor Chalmers University of Technology
Matthew Wolf University of Bath
Christof Wöll Karlsruhe Institute of Technology
Xiaoyang Zhu Columbia University
Preview of Jacques Tempere - Polaron physics through the XX and XXI centuries
Jacques Tempere (U Antwerpen): Polaron physics through the XX and XXI centuries
Dec. 9, 2019 09:40 — 10:40
Preview of Aaron Deskins - Strategies for Modeling Polarons using Electronic Structure Methods
Aaron Deskins (Worcester Polytechnic Institute): Strategies for Modeling Polarons using Electronic Structure Methods
Dec. 9, 2019 10:40 — 11:20
Preview of Feliciano Giustino - Looking inside a polaron
Feliciano Giustino (U of Texas, Austin): Looking inside a polaron
Dec. 10, 2019 09:00 — 09:40
Preview of Mikhail Lemeshko - Quasiparticle approach to molecules rotating in quantum solvents
Mikhail Lemeshko (ISTA, Klosterneuburg): Quasiparticle approach to molecules rotating in quantum solvents
Dec. 10, 2019 14:00 — 14:40
Preview of Marco Grioni - ARPES signatures of polarons
Marco Grioni (EPFL Lausanne): ARPES signatures of polarons
Dec. 10, 2019 15:30 — 16:10
Preview of Robert Seiringer - The Fröhlich polaron at strong coupling
Robert Seiringer (ISTA, Klosterneuburg): The Fröhlich polaron at strong coupling
Dec. 11, 2019 09:00 — 09:40
Preview of Alexander Shluger - Polarons and intrinsic electron and hole trapping in amorphous oxides
Alexander Shluger (University College London): Polarons and intrinsic electron and hole trapping in amorphous oxides
Dec. 11, 2019 11:00 — 11:40
Preview of Richard Schmidt - Polaronic effects in condensed matter and atomic systems
Richard Schmidt (MPI Quantum Optics, Garching): Polaronic effects in condensed matter and atomic systems
Dec. 11, 2019 15:30 — 16:10
Preview of Chris Van de Walle - Impact of small polarons on the properties of transition-metal oxides
Chris Van de Walle (UC, Santa Barbara): Impact of small polarons on the properties of transition-metal oxides
Dec. 12, 2019 09:40 — 10:20
Preview of Serghei Klimin - Equilibrium and response properties of a many-polaron gas
Serghei Klimin (U Antwerpen): Equilibrium and response properties of a many-polaron gas
Dec. 13, 2019 09:00 — 09:40
At a glance
Type:
Workshop
When:
Dec. 9, 2019 — Dec. 13, 2019
Where:
ESI Boltzmann Lecture Hall
Organizer(s):
Jozef Devreese (U Antwerpen)
Cesare Franchini (U Vienna)
Georg Kresse (U Vienna)
Jacques Tempere (U Antwerpen)
More:
Website