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Electrical and thermal transport from first-principles: Materials and devices

Applicant Marzari Nicola
Number 143636
Funding scheme Project funding
Research institution Laboratoire de théorie et simulation des matériaux EPFL - STI - IMX - THEOS
Institution of higher education EPF Lausanne - EPFL
Main discipline Material Sciences
Start/End 01.01.2013 - 30.06.2016
Approved amount 326'360.00
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All Disciplines (2)

Discipline
Material Sciences
Condensed Matter Physics

Keywords (4)

computational materials science; nanotechnology; materials for energy; electronic and thermal transport

Responsible applicant and co-applicants

Employees

Publications

Publication
Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO
Zhang Rong, Marrazzo Antimo, Verstraete Matthieu Jean, Marzari Nicola, Sohier Thibault Daniel Pierre (2021), Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO, in Nano Letters, 21(18), 7631-7636.
Automated high-throughput Wannierisation
Vitale Valerio, Pizzi Giovanni, Marrazzo Antimo, Yates Jonathan R., Marzari Nicola, Mostofi Arash A. (2020), Automated high-throughput Wannierisation, in npj Computational Materials, 6(1), 66-66.
Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3
Marrazzo Antimo, Marzari Nicola, Gibertini Marco (2020), Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3, in Physical Review Research, 2(1), 012063-012063.
Generalization of Fourier’s Law into Viscous Heat Equations
Simoncelli Michele, Marzari Nicola, Cepellotti Andrea (2020), Generalization of Fourier’s Law into Viscous Heat Equations, in Physical Review X, 10(1), 011019-011019.
Relative Abundance of Z2 Topological Order in Exfoliable Two-Dimensional Insulators
Marrazzo Antimo, Gibertini Marco, Campi Davide, Mounet Nicolas, Marzari Nicola (2019), Relative Abundance of Z2 Topological Order in Exfoliable Two-Dimensional Insulators, in Nano Letters, 19(12), 8431-8440.
Perspective on ab initio phonon thermal transport
Lindsay Lucas, Katre Ankita, Cepellotti Andrea, Mingo Natalio (2019), Perspective on ab initio phonon thermal transport, in Journal of Applied Physics, 126(5), 050902-050902.
Precision and efficiency in solid-state pseudopotential calculations
Prandini Gianluca, Marrazzo Antimo, Castelli Ivano E., Mounet Nicolas, Marzari Nicola (2018), Precision and efficiency in solid-state pseudopotential calculations, in npj Computational Materials, 4(1), 72-72.
Vibrational and thermoelastic properties of bcc iron from selected EAM potentials
Dragoni Daniele, Ceresoli Davide, Marzari Nicola (2018), Vibrational and thermoelastic properties of bcc iron from selected EAM potentials, in Computational Materials Science, 152, 99-106.
Handbook of Materials Modeling Applications: Current and Emerging Materials
Cepellotti Andrea, Marzari Nicola (2018), Handbook of Materials Modeling Applications: Current and Emerging Materials, Springer International Publishing, Cham.
Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator
Marrazzo Antimo, Gibertini Marco, Campi Davide, Mounet Nicolas, Marzari Nicola (2018), Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator, in Physical Review Letters, 120(11), 117701-117701.
Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron
Dragoni Daniele, Daff Thomas D., Csányi Gábor, Marzari Nicola (2018), Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron, in Physical Review Materials, 2(1), 013808-013808.
A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD
Merkys Andrius, Mounet Nicolas, Cepellotti Andrea, Marzari Nicola, Gražulis Saulius, Pizzi Giovanni (2017), A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD, in Journal of Cheminformatics, 9(1), 56-56.
Transport waves as crystal excitations
Cepellotti Andrea, Marzari Nicola (2017), Transport waves as crystal excitations, in Physical Review Materials, 1(4), 045406-045406.
Boltzmann Transport in Nanostructures as a Friction Effect
Cepellotti Andrea, Marzari Nicola (2017), Boltzmann Transport in Nanostructures as a Friction Effect, in Nano Letters, 17(8), 4675-4682.
Rippling ultrafast dynamics of suspended 2D monolayers, graphene
Hu Jianbo, Vanacore Giovanni M., Cepellotti Andrea, Marzari Nicola, Zewail Ahmed H. (2016), Rippling ultrafast dynamics of suspended 2D monolayers, graphene, in Proceedings of the National Academy of Sciences, 113(43), E6555-E6561.
AiiDA: automated interactive infrastructure and database for computational science
Pizzi Giovanni, Cepellotti Andrea, Sabatini Riccardo, Marzari Nicola, Kozinsky Boris (2016), AiiDA: automated interactive infrastructure and database for computational science, in COMPUTATIONAL MATERIALS SCIENCE, 111, 218-230.
Performance of arsenene and antimonene double-gate MOSFETs from first principles
Pizzi Giovanni, Gibertini Marco, Dib Elias, Marzari Nicola, Iannacone Giuseppe, Fiori Gianluca (2016), Performance of arsenene and antimonene double-gate MOSFETs from first principles, in Nature Communications, 7, 12585.
The Electronic Thermal Conductivity of Graphene
Kim Tae Yun, Park Cheol-Hwan, Marzari Nicola (2016), The Electronic Thermal Conductivity of Graphene, in NANO LETTERS, 16(4), 2439-2443.
Integration of Theoretical Crystallography Open Database and AiiDA
Merkys Andrius, Pizzi Giovanni, Cepellotti Andrea, Mounet Nicolas, Gražulis Saulius, Marzari Nicola (2015), Integration of Theoretical Crystallography Open Database and AiiDA, in Acta Crystallographica Section A Foundations and Advances, 71(a1), s494-s494.
Thermoelastic properties of α -iron from first-principles
Dragoni Daniele, Ceresoli Davide, Marzari Nicola (2015), Thermoelastic properties of α -iron from first-principles, in Physical Review B, 91(10), 104105-104105.
Phonon hydrodynamics in two-dimensional materials
Cepellotti Andrea, Fugallo Giorgia, Paulatto Lorenzo, Lazzeri Michele, Mauri Francesco, Marzari Nicola (2015), Phonon hydrodynamics in two-dimensional materials, in NATURE COMMUNICATIONS, 6, 6400.
Thermoelastic properties of alpha-iron from first-principles
Dragoni Daniele, Ceresoli Davide, Marzari Nicola (2015), Thermoelastic properties of alpha-iron from first-principles, in PHYSICAL REVIEW B, 91(10), 104105.
Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
Park Cheol-Hwan, Bonini Nicola, Sohier Thibault, Samsonidze Georgy, Kozinsky Boris, Calandra Matteo, Mauri Francesco, Marzari Nicola (2014), Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene, in NANO LETTERS, 14(3), 1113-1119.
Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation
Sohier Thibault, Calandra Matteo, Park Cheol-Hwan, Bonini Nicola, Marzari Nicola, Mauri Francesco (2014), Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation, in PHYSICAL REVIEW B, 90(12), 125414.
Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
Gibertini Marco, Pellegrino Francesco M. D., Marzari Nicola, Polini Marco (2014), Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides, in PHYSICAL REVIEW B, 90(24), 245411.
Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths
Fugallo Giorgia, Cepellotti Andrea, Paulatto Lorenzo, Lazzeri Michele, Marzari Nicola, Mauri Francesco (2014), Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths, in NANO LETTERS, 14(11), 6109-6114.
First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach
Kim Sejoong, Marzari Nicola (2013), First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach, in PHYSICAL REVIEW B, 87(24), 245407.
Thermal transport in crystals as a kinetic theory of relaxons
Cepellotti Andrea, Marzari Nicola, Thermal transport in crystals as a kinetic theory of relaxons, in Physical Review X, NA.

Collaboration

Group / person Country
Types of collaboration
Robert Bosch Research and Technology Center in Cambridge MA United States of America (North America)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
- Exchange of personnel
- Industry/business/other use-inspired collaboration
Francesco Mauri, University of Rome Italy (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
- Exchange of personnel
Gabor Csanyi, University of Cambridge Great Britain and Northern Ireland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
- Exchange of personnel
Ahmed Zewail, Caltech United States of America (North America)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
Michele Lazzeri, University of Paris VI France (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Research Infrastructure

Scientific events

Active participation

Title Type of contribution Title of article or contribution Date Place Persons involved
Swiss Plasma Center Colloquium Individual talk Boltzmann in materials - tales of heat and electricity, the death of phonons, and the birth of relaxons 30.05.2016 Lausanne, Switzerland Marzari Nicola;
International Max Planck Research School Individual talk Adventures in Flatland 11.05.2016 Dresden, Germany Marzari Nicola;
European Materials Research Society Spring Meeting Talk given at a conference Heat transport in 2D materials as a kinetic theory of relaxons 02.05.2016 Lille, France Cepellotti Andrea;
DPG Spring Meeting Talk given at a conference Gaussian approximation potentials: the case of α-iron 28.03.2016 Regensburg, Germany Dragoni Daniele;
MRS Spring Meeting Talk given at a conference 2d, or not 2d 28.03.2016 Phoenix, United States of America Marzari Nicola;
APS March Meeting Talk given at a conference What carries heat in novel 2D semiconductors? 14.03.2016 Baltimore, United States of America Cepellotti Andrea;
IBM HP5 Event Individual talk A DFT database for generating alpha-iron interatomic potentials 29.02.2016 Ruschlikon, Switzerland Dragoni Daniele;
Psi-k 2015 Talk given at a conference Phonon hydrodynamics and second sound in two-dimensional materials 06.09.2015 San Sebastian, Spain Cepellotti Andrea;
Summer School of the Max-Planck-EPFL Center Talk given at a conference Thermal transport in 2D materials 27.07.2015 Schloss Ringberg, Germany Cepellotti Andrea;
IEEE Nano 2015 Talk given at a conference Phonon hydrodynamics in two-dimensional materials 27.07.2015 Rome, Italy Marzari Nicola;
Advanded thermoelectrics at nanoscale: from materials to devices Talk given at a conference Phonon hydrodynamics in two-dimensional materials 07.07.2015 Paris, France Cepellotti Andrea;
ICMAT Singapore Talk given at a conference Phonon hydrodynamics in two-dimensional materials 29.06.2015 Singapore, Singapore Marzari Nicola;
Universita' Svizzera Italiana Individual talk Some like it hot 16.06.2015 Lugano, Switzerland Marzari Nicola;
IntOP2015 Talk given at a conference AiiDA framework and integration 28.05.2015 Jyväskylä, Finland Cepellotti Andrea;
APS March Meeting Talk given at a conference Phonon hydrodynamics in two-dimensional materials 16.03.2015 San Antonio, United States of America Marzari Nicola;
SOS 19 Talk given at a conference AiiDA project 02.03.2015 Park City, Utah, United States of America Cepellotti Andrea;
Stanford University Individual talk Novel phenomena in the electrical and thermal properties of 2D materials 12.02.2015 Palo Alto, United States of America Marzari Nicola;
SRC Forum on Nanoelectronic Manufacturing, Mumbai Talk given at a conference MATERIALS AND DEVICES FROM FIRST PRINCIPLES 26.10.2014 Mumbai, India Marzari Nicola;
Tata Institute Masterclass Individual talk Electronic and thermal transport from first-principles: electrons, phonons, and Wannier functions 26.10.2014 Mumbai, India Marzari Nicola;
100th annual meeting of the Italian Physical Society Talk given at a conference FIRST-PRINCIPLES ENGINEERING OF 2D MATERIALS 22.09.2014 Pisa, Italy Marzari Nicola;
EUPHONON workshop Talk given at a conference ThermalConductivityofGraphene and Graphite: Collective Excitations and Mean Free Paths 01.09.2014 Le Mans, France Cepellotti Andrea;
Junior Euromat Talk given at a conference Elastic properties in iron: Empirical potentials vs experiments & ab-initio 21.07.2014 Lausanne, Switzerland Dragoni Daniele;
17th International Workshop on Computational Electronics Talk given at a conference Electronic and thermal transport from first-principles: electrons, phonons, and Wannier functions 03.06.2014 Paris, France Marzari Nicola;
2nd international conference on Phononics and Thermal Energy Science Talk given at a conference Collective excitations in the thermal conductivity of graphene 26.05.2014 Shanghai, China Cepellotti Andrea;
MRS Spring Meeting Talk given at a conference First-principles mechanics, thermodynamics, transport 21.04.2014 San Francisco, United States of America Marzari Nicola;
DPG Spring Meeting Talk given at a conference Thermoelastic properties of crystals from first-principles: α-iron 31.03.2014 Dresden, Germany Dragoni Daniele;
DPG Spring Meeting Talk given at a conference Thermal conductivity in two dimensional materials 31.03.2014 Dresden, Germany Cepellotti Andrea;
EPFL-MPG Meeting Talk given at a conference First-principles engineering of thermal, electronic, and optical properties of 2D materials 31.03.2014 Monte Verita', Switzerland Marzari Nicola;
Towards Reality in Nanoscale Materials Talk given at a conference Some like it hot 03.02.2014 Levi, Finland Marzari Nicola;
African Materials Research Society Talk given at a conference Some like it hot 09.12.2013 Addis Abeba, Ethiopia Marzari Nicola;
EUROMAT 2013 Talk given at a conference Thermal conductivity of graphene from first principles 08.09.2013 Sevilla, Spain Cepellotti Andrea;
CECAM Workshop Talk given at a conference Some like it hot 19.08.2013 Bremen, Germany Marzari Nicola;
CECAM Workshop Talk given at a conference Some like it hot 03.06.2013 Lausanne, Switzerland Marzari Nicola;
Department Seminar Individual talk Engineering electronic and thermal transport in carbon nanostructures from first-principles 12.04.2013 Regensburge, Germany Marzari Nicola;
DPG Spring Meeting Talk given at a conference Elastic properties in iron: Empirical potentials vs experiments & ab-initio 04.03.2013 Regensburg, Germany Dragoni Daniele; Marzari Nicola;
DPG Spring Meeting Talk given at a conference Thermal conductivity of graphene from first principles 04.03.2013 Regensburg, Germany Cepellotti Andrea; Marzari Nicola;


Self-organised

Title Date Place
AiiDA tutorial for users 22.06.2016 Lausanne, Switzerland
AiiDA tutorial for users and developers 02.11.2015 Lausanne, Switzerland
AiiDA Tutorial: CECAM / Psi-k Research Conference: Frontiers of first-principles simulations: ma- terials design and discovery 02.02.2015 Berlin, Germany

Communication with the public

Communication Title Media Place Year
Talks/events/exhibitions DAL SISTEMA PERIODICO A I SOMMERSI E I SALVATI Italian-speaking Switzerland 2015
Talks/events/exhibitions Vedere un mondo in un grano di sabbia Italian-speaking Switzerland 2015

Awards

Title Year
EPFL Professor René Wasserman Award 2021 2021
2018 Nicholas Metropolis Award of the American Physical Society for Outstanding Doctoral Thesis Work in Computational Physics Recipient 2018
Francophone Carbone Society (SFEC) Young Researcher Award 2018
SNSF Early Postdoc Mobility Fellowship 2018
EPFL IBM Research Award 2017 2017
Fellow of the American Physical Society 2015

Associated projects

Number Title Start Funding scheme
189924 Hydronics 01.06.2020 Sinergia
157739 Setup for advanced transport characterisation of nanoelectronic devices 01.12.2014 R'EQUIP

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