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DTSTART;TZID=Europe/London:20240411T100000
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DTSTAMP:20260505T135751
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SUMMARY:Frontiers in Thermal and Electronic Transport in Materials: A Tribute to Nicola Bonini
DESCRIPTION:The Great Hall\, King’s College London\, Strand \n\n\n\n\n\n\n\n\n\n\nFrontiers in Thermal and Electronic Transport in Materials: A Tribute to Nicola Bonini Share on X\n\n\n\n\nIn 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.  \n\n\n\nTransport 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. \n\n\n\nThis 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. \n\n\n\nThis 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. \n\n\n\nDay 1 (April 11th\, 2024) \n\n\n\n09:30-10:00 Tea/coffee \n\n\n\n10:00-10:10: Welcome \n\n\n\nSession 1 (Chair Arash Mostofi) \n\n\n\n10:10-10:15: Arash Mostofi\, Chair’s remarks \n\n\n\n10:15-10:45: Nicola Marzari\, “Nicola Bonini’s early work on transport and low-dimensional materials” \n\n\n\n10:45-11:15: Stefano Baroni\, “Heat transport in ill-condensed matter” \n\n\n\n11:15-11:45 Giorgia Fugallo\, “Emergent transport phenomena in 2D materials“ \n\n\n\n11:45-12:15 Antonio Lombardo\, “Electronic transport in semiconductor-insulator structures obtained by oxidation of van-der-Waals semiconductors” \n\n\n\n12:15-13:45 Lunch \n\n\n\nSession 2 (Lev Kantorovich) \n\n\n\n13:45-13:50: Lev Kantorovich\, Chair’s remarks \n\n\n\n13:50-14:20 Francesco Macheda\, “The significance of screening effects in the electron-phonon coupling of doped semiconductors” \n\n\n\n14:20-14:50 Christian Storm\, “Rewriting the structural systematics of the lanthanide elements” \n\n\n\n14:50-15:20 Jennifer Coulter\, “Phoebe: a framework for high-performance predictions of electron and phonon transport” \n\n\n\n15:20-16:00 Tea/Coffee \n\n\n\nSession 3: Personal reflections (Chair Carla Molteni) \n\n\n\n16:00-17:30 \n\n\n\nEvening reception \n\n\n\n17:30 Reception with canapes \n\n\n\nDay 2 (April 12th\, 2024) \n\n\n\n09:30-10:00 Tea/coffee \n\n\n\nSession 4 (Chair Bartomeu Monserrat) \n\n\n\n10:00-10:05: Bartomeu Monserrat\, Chair’s remarks \n\n\n\n10:05-10:35 Cheol-Hwan Park\, “ Phonon-assisted nonlinear Hall effect” \n\n\n\n10:35-11:05 Haixue Yan\, “Dielectric behaviour of high entropy ferroelectrics” \n\n\n\n11:05-11:35 Sivan Refaely-Abramson\, “First-principles evolution of light-matter interactions in space and time” \n\n\n\n11:35-12:05 Michele Simoncelli\, “Unified formulations of transport in solids: from quantum wave-particle duality to continuum crossovers” \n\n\n\n12:05-13:35 Lunch \n\n\n\nSession 5 (Chair Ivana Savic) \n\n\n\n13:35-13:40: Ivana Savic\, Chair’s remarks \n\n\n\n13:40-14:10 Samuel Ponce\, “Electron and phonon self-energies from first-principles: a delicate balance” \n\n\n\n14:10-14:40 Myrta Gruening\, “First principles approaches for excited state simulations: progress and challenges” \n\n\n\n14:40-15:10 Francesco Mauri\, “Bending rigidity\, sound propagation and ripples in flat graphene” \n\n\n\n15:10-15:30 Closing remarks \n\n\n\n\n\n\n\n\n\n\n\nWe gratefully acknowledge funding from the Psi-k and CCP9 networks\, MARVEL and THEOS \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nScientific committee: \n\n\n\nProf. Feliciano Giustino\, University of Texas\, Austin\, USADr Bartomeu Monserrat\, University of Cambridge\, UK Dr Ivana Savic\, King’s College London\, UKDr Cedric Weber\, Quantum Brilliance\, Australia \n\n\n\nLocal organising committee: \n\n\n\nProf. Joe Bhaseen\, King’s College LondonMs. Carmen Bohne\, King’s College LondonDr. George Booth\, King’s College LondonProf. Carla Molteni\, King’s College LondonProf. Arash Mostofi\, Imperial College LondonMs. Lydia Sandiford\, King’s College LondonMs. Karen Stoneham\, University College LondonMs. Anna Tarasenko\, King’s College London
URL:https://thomasyoungcentre.org/event/frontiers-in-thermal-and-electronic-transport-in-materials-a-tribute-to-nicola-bonini/
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20240425T140000
DTEND;TZID=Europe/London:20240425T180000
DTSTAMP:20260505T135751
CREATED:20240219T173739Z
LAST-MODIFIED:20240304T113154Z
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SUMMARY:TYC Recently Appointed Academic Talks: Chiara Gattinoni\, Wojciek Kopec and Frank Schindler
DESCRIPTION:Venue: iQ East Court (Scape): 0.14\, Queen Mary University of London \n\n\n\n\n\n\n\n\n\n\n\n\nTYC Recently Appointed Academic Talks: Chiara Gattinoni\, Wojciek Kopec and Frank Schindler Share on X\n\n\n\n\nChiara Gattinoni – King’s College LondonElectrostatic effects in nanoscale ferroelectricsThe behavior of nanoscale forms of matter\, such as thin films or nanocrystal\, is strongly influenced by the structure and behavior of their surfaces and interfaces. In nanoscale ferroelectrics\, a surface charge arises as a consequence of the ferroelectric polarization itself\, and this surface charge leads to an electrostatic instability – the so-called “polar catastrophe” – if it is not compensated. Here we show how the properties of ferroelectric materials at the nanoscale are linked to the compensation mechanism that takes place at their surface. We also demonstrate how the structural and electronic properties of PbTiO3\, BiFeO3 and KTaO3 lead to a different compensation mechanism in each case\, and we discuss how to harness the properties of these nanoscale materials for applications in microelectronics and catalysis. \n\n\n\nWojciek Kopec – Queen Mary University of LondonUnderstanding ion transport in potassium channels with in silico electrophysiology simulationsPotassium channels are a class of ion channels that play critical roles in many biological functions\, such as formation of the membrane potential and mediating electrical signals in excitable cells (e.g. neurons) [1]. Structural and functional studies revealed the main features of these channels\, including rapid and selective K+ ion permeation through a narrow selectivity filter (SF) [2]\, channel opening and closure at the “helix bundle crossing” (activation gate) [3]\, and distinct gating processes at the selectivity filter [4]. Despite such insights\, the molecular mechanisms of permeation\, selectivity and gating phenomena remain largely unknown\, and are further obscured by the differences between the numerous members of the potassium channel family. \n\n\n\nNowadays\, long Molecular Dynamics (MD) simulations allow studying ion channels under applied voltage\, enabling a direct comparison with experimentally measured single-channel currents in electrophysiological recordings\, thus coining the name ‘in silico electrophysiology’ [5]. I will present such simulations of several potassium channels\, all sharing nearly identical SFs. Our simulations reveal that potassium selectivity is directly linked to the level of ion desolvation during permeation [6]. Strict K+selectivity is observed only upon complete desolvation that simultaneously enables high conduction rates through the channel via strong repulsion of ‘naked’ K+ ions. This addressed the long-standing and intriguing question of how potassium channels manage to permeate potassium efficiently yet selectively against slightly smaller sodium. Furthermore\, we have recently confirmed the full desolvation of the K+ ions by a combination of solid-state NMR and MD simulations [7\,8]. \n\n\n\nFinally\, our simulations revealed that the SF regulates the magnitude of ion flow through the channel\, thus gating it on the molecular level. We identified an allosteric coupling that leads to subtle variations in the SF width\, affecting the free energy barrier for ion permeation sufficiently to switch it from a closed to open state [9\,10]. \n\n\n\n[1] Hille\, Ion channels of excitable membranes\, Sinauer 2001.[2] Zhou et al.\, Chemistry of ion coordination and hydration revealed by a K+ channel-Fab complex at 2.0 Å resolution\, Nature 2001.[3] Long et al.\, Atomic structure of a voltage-dependent K+ channel in a lipid membrane-like environment\, Nature 2007.[4] Cuello et al.\, Structural mechanism of C-type inactivation in K+ channels\, Nature 2010.[5] Kutzner et al.\, Insights into the function of ion channels by computational electrophysiology simulations\, BBA – Biomembranes 2016.[6] Kopec et al.\, Direct knock-on of desolvated ions govers strict ion selectivity in K+ channels\, Nat. Chem. 2018.[7] Öster et al.\, The conduction pathway of potassium channels is water free under physiological conditions\, Sci. Adv. 2019.[8] Öster et al.\, Direct Detection of Bound Ammonium Ions in the Selectivity Filter of Ion Channels by Solid-State NMR\, J. Am. Chem. Soc. 2022.[9] Kopec et al.\, Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling\, Nat. Comm. 2019.[10] Kopec et al.\, Interactions between selectivity filter and pore helix control filter gating in the MthK channel\, J. Gen. Physiol. 2023. \n\n\n\nFrank Schindler – Imperial College LondonCrystalline topological matterFrank will give a pedagogical introduction to some conceptual aspects of quantum materials\, which a focus on the topological classification of electronic band insulators.
URL:https://thomasyoungcentre.org/event/tyc-recently-appointed-academic-talks-chiara-gattinoni-wojciek-kopec-and-frank-schindler/
CATEGORIES:Main event
ORGANIZER;CN="Martijn Zwijnenburg":MAILTO:m.zwijnenburg@ucl.ac.uk
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