Frontiers in Thermal and Electronic Transport in Materials: A Tribute to Nicola Bonini

The Great Hall, King’s College London, Strand

In recent years, it has become possible to describe charge and heat transport processes in real materials from first principles without employing any empirical parameters. This dramatic development has created numerous opportunities for control and manipulation of electronic and thermal transport phenomena, potentially enabling the design of new materials for information and communication technologies, as well as renewable energy. However, there are still many outstanding challenges in the development of accurate models of electronic and heat transport processes in various classes of materials.

Transport properties are determined by interactions between electrons and phonons (electron-phonon, electron-electron and phonon-phonon interactions), as well as interactions of electrons and phonons with various types of disorder (point defects, dislocations, interfaces). The accurate description of these interactions in real materials is very challenging, especially when they are strong and competing. These interactions can lead to many interesting transport regimes outside of the conventional Boltzmann picture, even in crystalline materials. In particular, low-dimensional materials exhibit a wide range of transport regimes (e.g. localisation, hopping, hydrodynamics), which we are just beginning to understand from first principles. Transport mechanisms in amorphous materials, soft and biological matter, and liquids and their interfaces are even more challenging to understand and manipulate.

This workshop will highlight recent significant developments in the first-principles methods, algorithms and computer codes that address the challenges in modelling charge and heat transport processes in realistic materials and the underlying interactions. We will also discuss the applications of these methods to materials of current interest, including layered and two-dimensional materials, materials for photovoltaic and thermoelectric energy conversion, and superconducting materials. The workshop will also showcase recent progress on the experimental characterisation of those materials.

This workshop will be dedicated to the memory of Dr. Nicola Bonini, who passed away in October 2022. Nicola was a Reader in the Department of Physics at King’s College London where, since 2011, he taught physics and led research that made a significant impact on the field of first-principles modelling of electronic and thermal transport and its application to two-dimensional and thermoelectric materials. The invited talks will be given by the leaders in these fields, including Nicola’s collaborators and colleagues, and will celebrate his research and achievements.

Day 1 (April 11^th, 2024)

09:30-10:00 Tea/coffee

10:00-10:10: Welcome

Session 1 (Chair Arash Mostofi)

10:10-10:15: Arash Mostofi, Chair’s remarks

10:15-10:45: Nicola Marzari, “Nicola Bonini’s early work on transport and low-dimensional materials”

10:45-11:15: Stefano Baroni, “Heat transport in ill-condensed matter”

11:15-11:45 Giorgia Fugallo, “Emergent transport phenomena in 2D materials“

11:45-12:15 Antonio Lombardo, “Electronic transport in semiconductor-insulator structures obtained by oxidation of van-der-Waals semiconductors”

12:15-13:45 Lunch

Session 2 (Lev Kantorovich)

13:45-13:50: Lev Kantorovich, Chair’s remarks

13:50-14:20 Francesco Macheda, “The significance of screening effects in the electron-phonon coupling of doped semiconductors”

14:20-14:50 Christian Storm, “Rewriting the structural systematics of the lanthanide elements”

14:50-15:20 Jennifer Coulter, “Phoebe: a framework for high-performance predictions of electron and phonon transport”

15:20-16:00 Tea/Coffee

Session 3: Personal reflections (Chair Carla Molteni)

16:00-17:30

Evening reception

17:30 Reception with canapes

Day 2 (April 12^th, 2024)

09:30-10:00 Tea/coffee

Session 4 (Chair Bartomeu Monserrat)

10:00-10:05: Bartomeu Monserrat, Chair’s remarks

10:05-10:35 Cheol-Hwan Park, “ Phonon-assisted nonlinear Hall effect”

10:35-11:05 Haixue Yan, “Dielectric behaviour of high entropy ferroelectrics”

11:05-11:35 Sivan Refaely-Abramson, “First-principles evolution of light-matter interactions in space and time”

11:35-12:05 Michele Simoncelli, “Unified formulations of transport in solids: from quantum wave-particle duality to continuum crossovers”

12:05-13:35 Lunch

Session 5 (Chair Ivana Savic)

13:35-13:40: Ivana Savic, Chair’s remarks

13:40-14:10 Samuel Ponce, “Electron and phonon self-energies from first-principles: a delicate balance”

14:10-14:40 Myrta Gruening, “First principles approaches for excited state simulations: progress and challenges”

14:40-15:10 Francesco Mauri, “Bending rigidity, sound propagation and ripples in flat graphene”

15:10-15:30 Closing remarks

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We gratefully acknowledge funding from the Psi-k and CCP9 networks, MARVEL and THEOS

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Scientific committee:

Prof. Feliciano Giustino, University of Texas, Austin, USA
Dr Bartomeu Monserrat, University of Cambridge, UK 
Dr Ivana Savic, King’s College London, UK
Dr Cedric Weber, Quantum Brilliance, Australia

Local organising committee:

Prof. Joe Bhaseen, King’s College London
Ms. Carmen Bohne, King’s College London
Dr. George Booth, King’s College London
Prof. Carla Molteni, King’s College London
Prof. Arash Mostofi, Imperial College London
Ms. Lydia Sandiford, King’s College London
Ms. Karen Stoneham, University College London
Ms. Anna Tarasenko, King’s College London