Eleventh issue of the NCCR MARVEL industrial e-letter
Home    /    Highlights    /    News    /    Events
MARVEL Industrial Newsletter

We are pleased to send you the 11th issue of the Industrial Newsletter of NCCR MARVEL, the Swiss Center on Computational Design and Discovery of Novel Materials, funded by the Swiss National Science Foundation.  

In this edition, read about a study that could improve the design of industrial-scale processing techniques for lead perovskites, as well as about a new type of so-called "bite" defects, identified as the most common source of disorder in on-surface synthesized graphene nanoribbons. Read too about a highly accurate machine-learning model that allows for a full quantum statistical and dynamical description of the solvated electron, and about how both superconductivity and high critical temperature are found in the 2D semimetal W2N3.  

You can also learn more about the successful partnership between MARVEL and the Swiss National Supercomputing Centre CSCS.

Note the review of electronic-structure methods which has been published in Nature Materials and outlines how powerful and widespread quantum simulations have become.

Finally do not hesitate to attend to the next MARVEL Distinguished Lecture, which will be given by Darío Gil, Senior Vice President and Director of IBM Research.

Nicola Marzari, Director of the NCCR MARVEL
Patrick Mayor, MARVEL Program Manager

Research highlights

“Bite” defects revealed in bottom-up graphene nanoribbons

Two recently published papers from a collaboration between two NCCR MARVEL labs have identified a new type of defect as the most common source of disorder in on-surface synthesized graphene nanoribbons (GNRs), a novel class of carbon-based materials that may prove extremely useful in next-generation electronic devices. Combining scanning probe microscopy with first-principles calculations allowed the researchers to identify the atomic structure of these so-called "bite" defects and to investigate their effect on quantum electronic transport in two different types of graphene nanoribbon. They also established guidelines for minimizing the detrimental impact of these defects on electronic transport and proposed defective zigzag-edged nanoribbons as suitable platforms for certain applications in spintronics.

Superconductivity, high critical temperature found in 2D semimetal W2N3

Two-dimensional superconductors have drawn considerable attention both for the fundamental physics they display as well as for potential applications in fields such as quantum computing. Although considerable efforts have been made to identify them, materials with high transition temperatures have been hard to find. Materials that feature both superconductivity and non-trivial band topology, a combination that could potentially give rise to exotic states of matter, have proven even more elusive. In the paper Prediction of phonon-mediated superconductivity with high critical temperature in the two-dimensional topological semimetal W2N3 , recently published in Nano Letters, researchers predict just such a material in the easily exfoliable, topologically non-trivial 2D semimetal W2N3.

Low-temperature crystallization of phase-pure α-formamidinium lead iodide enabled by study in Science Advances

Perovskite solar cells (PSCs) are among the most promising and cheapest photovoltaic technologies now available, but widespread application has been hampered by issues linked to long-term stability and processability. In the paper A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3, recently published in Science Advances, researchers including Prof. Michele Parrinello, professor of computational Sciences at the Università della Svizzera italiana and ETHZ as well as Group Leader in NCCR MARVEL's Design & Discovery Project 1, and Paramvir Ahlawat,  a PhD student in the EPFL Lab of Prof. Ursula Reothlisberger, address this problem with a combined experimental and simulation study that could improve the design of industrial-scale processing techniques for MAPbI3 and FAPbI3, two lead perovskites.

Landau levels serve as probe for band topology in graphene Moiré superlattices

Researchers led by Oleg Yazyev, head of the Chair of Computational Condensed Matter Physics at EPFL, have determined a straightforward method for probing the topological character of electronic bands in two-dimensional Moiré superlattices using Landau level sequences. The results can be easily extended to other twisted graphene multilayers and h-BN/graphene heterostructures, making the approach a powerful tool for detecting non-trivial valley band topology. The paper Landau Levels as a Probe for Band Topology in Graphene Moiré Superlattices was recently published in Physical Review Letters.

“Ghost particle” ML model permits full quantum description of the solvated electron

Pinning down the nature of bulk hydrated electrons—extra electrons solvated in liquid water—has proven difficult experimentally because of their short lifetime and high reactivity. Theoretical exploration has been limited by the high level of electronic structure theory needed to achieve predictive accuracy. Now, joint work from teams at the University of Zurich and EPFL and colleagues has resulted in a highly accurate machine-learning (ML) model that is inexpensive enough to allow for a full quantum statistical and dynamical description, giving an accurate determination of the structure, diffusion mechanisms, and vibrational spectroscopy of the solvated electron. This new approach, outlined in the Nature Communications paper Simulating the Ghost: Quantum Dynamics of the Solvated Electron, could also be applied to excited states and quasiparticles such as polarons and would allow for high-accuracy simulations at a moderate price.

Read MARVEL Highlights here.

Feature story

MARVEL and CSCS: a partnership built for exa-scale computing in materials science

The NCCR MARVEL has ‘Materials’ revolution’ in its name for a reason: it seeks to radically transform and accelerate the process of materials discovery and design. It seeks to do this by taking a computational approach, built on a platform of database-driven, high-throughput quantum simulations: if we could compute the properties of every material using electronic structure calculations, and if we could use that information to screen big databases for materials with just the right characteristics for a given purpose — then that would put us at an enormous advantage in the search for new and better materials, avoiding much of the trial and error that comes with experiments in the lab. Such a project requires robust computer resources. For one, the sort of calculations that MARVEL research relies on take a lot of computing time and data storage; as those calculations get ever more sophisticated, demands on computing power will only grow. For another, to turn the MARVEL project into a true revolution, computer resources must be organised in such a way that they can serve as a platform for the broader materials science community.

Electronic-structure methods: a review

MARVEL Junior Seminar — October 2021

Oct 08, 2021, from 14:00 until 15:15, Zoom

The MARVEL Junior Seminar series is continuing in videoconferencing mode. We are therefore pleased to propose the 44th MARVEL Junior Seminar: Tommaso Chiarotti (EPFL) and Tomáš Bzdušek (University of Zurich) will present their research.

Psi-k conference

Aug 22, 2022, 13:00 until Aug 25, 2022, 18:00, SwissTech Convention Center, EPFL

IMPORTANT NOTICE: After first postponing the Psi-k 2020 conference to 2021, we have decided that it would still not be possible to host a successful event in person that year. Rather than hold the conference online, we feel strongly that it is worth waiting a little bit longer in order to be able to meet safely in person, as originally planned.Therefore, we now announce that the conference will be postponed by another year, to August 22-25, 2022, preserving the same format and symposia.Thank you for your understanding and we look forward to meeting you in 2022!Note: the Volker Heine Young Investigator Award ceremony will be held at a separate event in September 2021.

Upcoming MARVEL Distinguished Lecture: Darío Gil

MARVEL Distinguished Lecture — Darío Gil

Jun 15, 2021, from 14:00 until 15:15, Zoom

The 25th NCCR MARVEL Distinguished Lecture will be given by Dr. Darío Gil, Senior Vice President and Director of IBM Research on "The Era of Accelerated Materials Discovery".

Did you miss previous MARVEL Distinguished Lectures? You can watch them – as well as other MARVEL event – on the dedicated Materials Cloud page.

Materials Cloud and AiiDA

You are receiving this newsletter because you have shown interest in NCCR MARVEL activities
Unsubscribe from this newsletter - Newsletter Archives
NCCR MARVEL / EPFL STI PRN-MARVEL / Station 9 / 1015 Lausanne / Switzerland