We are pleased to send you the 36th issue of the NCCR MARVEL newsletter
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Newsletter - September 23, 2021

Dear MARVEL'ers,

Please find below our latest newsletter, with news and events linked to the MARVEL community. This month, learn how the first-ever rare earth nickelate single crystals have been grown, leading to the first experimental evidence supporting the multiferroicity predicted in these materials. Read about a new approach to ab initio modelling of electron-phonon interactions in correlated materials, and learn how newly identified R-2 2D material may show promise in the development of spin-layer-locking spinFETs. Furthermore, you can find out more about the advantages of common interfaces for workflows that automatically compute material properties, and get acquainted with the OPTIMADE API, which enables seamless access and interoperability across materials databases. 

As you know, the #NCCRWomen campaign has been proposing weekly portraits showing how women in Swiss research are changing the world. Next week, this is MARVEL's turn! Do not miss the video portraits of 5 women researchers in MARVEL, which will be released every day, starting September 27.

We are also excited to announce that MARVEL Distinguished Lectures, Junior Seminars and other events are back! We can already announce that the next Junior Seminar will take place on October 8, and that John Perdew (Temple University) will present a Distinguished Lecture on more-predictive density functionals, symmetry breaking, and strong correlation on November 15. More prominent lectures and events will be announced soon. Mark your calendars!


New approach to ab initio modelling of electron-phonon interactions in correlated materials

Correlated materials, which feature highly localized electrons and strong coupling between electrons, their spin, and atomic vibrations, are among the most mysterious and exotic of all solids. They can host states of matter ranging from high-temperature superconductivity to metal-nonmetal transitions, colossal magnetoresistance and multiferroicity. Much-needed theoretical research into these materials is nonetheless hampered by a lack of quantitative methods capable of accurately describing the electron-phonon interactions that play a critical role in determining their unique properties. In a letter just published in Physical Review Letters, a team of researchers from EPFL, Caltech and colleagues introduce an ab initio approach that allows for the quantitative calculations of such interactions. The method can be broadly applied to various families of strongly correlated materials, capturing the strong coupling of electron, spin and lattice degrees of freedom and their combined effect on electron-phonon interactions, paving the way for quantitative studies of their rich physics.

First-ever rare earth nickelate single crystals lead to first experimental evidence supporting predicted multiferroicity

Perovskites—materials with crystal structures similar to that of calcium titanium oxide—have unique properties. Rare earth nickelates such as RENiO3, for instance, are metallic at high temperatures, but insulating and magnetically ordered at low temperatures. Moreover, it has been theoretically predicted that these materials might be multiferroic, that is, featuring simultaneously occurring ferroelectric and magnetic order in the low temperature phase. While the materials have drawn much attention for potential applications in fields of research ranging from optoelectronics, to battery engineering and neuromorphic computation, crucial experimental data needed to validate theoretical predictions has been lacking because the materials are very difficult to synthesize—to date, it has not been possible to grow sizable bulk single crystals based on rare earths other than La, Pr and Nd. Now, MARVEL researchers at PSI and colleagues have successfully grown bulk single crystals of the full nickelate family while another team including former MARVEL members from the University of Geneva has used them to provide experimental evidence supporting the existence of multiferroicity in these materials.

Newly identified R-2 2D material may show promise in development of spin-layer-locking spinFETs

Today’s electronic devices rely on the electron’s negative charge to manipulate electron motion or store information. So-called spintronic devices, which would also exploit the spin of electrons for information processing and storage, may ultimately allow us to reduce energy consumption while increasing information processing capabilities, giving us multi-functional, high-speed, low-energy electronic technologies. An essential first step, however, is finding appropriate high-performance materials and integrating them into devices that allow us to control their properties well. In the paper “Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO,” recently published in Nano Letters, NCCR MARVEL researchers and colleagues identified lutetium oxide iodide (LuIO) as just such a material. They studied how to control its properties with electric gates—simulating for the first time ever the effect of electronic doping—and provided practical guidelines for building and operating associated devices from such material.

Common workflows for computing material properties with various quantum engines

Using electronic-structure simulations based on density-functional theory to predict material properties has become routine, thanks at least in part to an ever-widening choice of increasingly robust simulation packages. This wide selection of codes and methods allows for cross-verification, useful in ascertaining accuracy and reliability. But the wide range of methods, algorithms and paradigms available make it difficult for non-experts to select or efficiently use any one for a given task. In the paper “Common workflows for computing material properties using different quantum engines,” published today in npj Computational Materials, a team led by researchers in NCCR MARVEL and in the MaX CoE  shows how the development of common interfaces for workflows that automatically compute material properties can address these challenges and demonstrate the approach with an implementation involving 11 different simulation codes. Also thanks to the use of the AiiDA workflow engine, they guarantee reproducibility of the simulations, simplify interoperability and cross-verification, and open up the use of quantum engines to a wider range of researchers.   

OPTIMADE API enables seamless access and interoperability across materials databases

More than 30 research institutions including NCCR MARVEL have come together to form the Open Databases Integration for Materials Design consortium and develop an API specification enabling seamless access and interoperability among materials databases. The paper “OPTIMADE, an API for exchanging materials data,” published today in Nature Research’s journal Scientific Data, presents the OPTIMADE API specification, illustrates its use and discusses future prospects and ongoing development. 

Read MARVEL Highlights here.

Next week, meet MARVEL #NCCRWomen!

To celebrate the 50th anniversary of women obtaining the right of vote in Switzerland, the #NCCRWomen campaign has been proposing every week new portraits showing how women in Swiss research are changing the world! The portraits of the women of NCCR MARVEL will be unveiled next week, from 27 September to 1st October. 

Keep in touch on the YouTubeInstagram and Twitter channels. 

A short presentation video about the campaign can be viewed here:

INSPIRE Potentials: MARVEL Master's Fellowships for women researchers

Several "INSPIRE Potentials – MARVEL Master's Fellowships" in computational materials science, electronic-structure simulations, machine learning and big-data are available to outstanding women researchers for 6-month stays in Swiss research groups belonging to the NCCR MARVEL.

In a field of science where women are still strongly underrepresented, the "INSPIRE Potentials – MARVEL Master's Fellowships" aim to support excellent female students in their Master's thesis projects, while giving them access to outstanding research facilities and environments. Already 34 fellows have been admitted.

The next deadline for submission is 15 October 2021

All information can be found at http://nccr-marvel.ch/inspire 

MARVEL Junior Seminars are back!

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 (PSI/UZH) will present their research. The seminar will be chaired by Sara Fiore (ETHZ).

Upcoming MARVEL Distinguished Lecture

MARVEL Distinguished Lecture — John Perdew

Nov 15, 2021, from 15:00 until 16:15, Zoom

The 27th NCCR MARVEL Distinguished Lecture will be given by Prof. John Perdew, Professor of physics and chemistry at Temple University on "More-predictive density functionals, symmetry breaking, and strong correlation"

Open positions

MARVEL seminar: "Designing excited states for energy and quantum-information applications" (Felipe H. da Jornada)

Jul 15, 2024, from 11:00 until 12:00, MED 2 1124 (Coviz2), EPFL

This MARVEL seminar will be given by Felipe H. da Jornada, Assistant Professor at Stanford University (CA, USA). He will be giving a presentation entitled: "Designing excited states for energy and quantum-information applications".

MARVEL Industry Day @Empa

Sep 05, 2024, from 9:00 until 17:00, Empa-Akademie, Dübendorf

The MARVEL Industry Day will take place on September 5, 2024 at the Empa-Akademie in Dübendorf. The day-long workshop will bring together members of industry, academia, and public research institutions to discuss areas in which computer simulations can provide important insights to industry.  The workshop will include invited seminars from academic and industrial partners. Save the date. More information will come soon.

MARVEL Junior Retreat 2024

Sep 10, 2024, 17:00 until Sep 13, 2024, 14:00

The sixth MARVEL Junior Retreat will take place from September 10 to 13, 2024. It will give PhD students and Postdocs involved in MARVEL groups the opportunity to interact, share their experiences, learn about each other’s research, start new collaborations and discuss various aspects that are relevant for young researchers.

MARVEL Review and Retreat January 2025

Jan 13, 2025, 17:00 until Jan 15, 2025, 14:00, Sunstar Hotel, Grindelwald

The eleventh MARVEL Review and Retreat will take place on January 13-15, 2025. The event will gather all MARVEL members, group leaders as well as postdocs and students. Presentations will show to all the community where the projects stand and what are the next steps. 

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