MARVEL Junior Seminar — November 2024

Nov 15, 2024, from 12:15 until 13:15, Coviz2 (MED 2 1124), EPFL + Zoom

The MARVEL Junior Seminars aim to intensify interactions between the MARVEL Junior scientists belonging to different research groups – this is held in hybrid mode, in order to maintain in-person contacts and allow off-campus attendees to follow the seminars remotely! We are pleased to propose the 62nd MARVEL Junior Seminar: Flaviano Dos Santos (Laboratory for materials simulations, PSI) and Fatemeh Haddadi (Lab. of theory and simulation of materials - THEOS, EPFL) will present their research.

Each seminar consists of two presentations of 25 minutes each, allowing to present on a scientific question in depth, followed by time for discussion. The discussion is facilitated and timed by the chair.

Pizzas will be served after the seminars in order to facilitate discussions based on the talks just presented.

Onsite participation

12:15 — Seminars take place in EPFL room Coviz2 (MED 2 1124)

~13:15 — Pizzas will be served in the MED building atrium, second floor

Online participation

Starting at 12:15:

https://epfl.zoom.us/j/68368776745
Password: 1923

Abstracts

Talk 1 — Heisenberg model Hamiltonian from first principles

Flaviano Dos Santos

Laboratory of materials simulations (LMS), Paul Scherrer Institut (PSI)

Abstract TBA

Talk 2 — Exploring the magnetic landscape of easily exfoliable novel 2D materials

Fatemeh Haddadi

Laboratory of theory and simulation of materials (THEOS), EPFL

Magnetic materials can display many self-consistent states in their electronic structure, associated with distinct minima of the energy functional. Finding the global minimum can become challenging, and standard heuristic approaches are not guaranteed to succeed. Here, we apply an automatic workflow to systematically explore the energy landscape and identify the ground-state magnetic order of 180 magnetic monolayers from the Materials Cloud two-dimensional materials database (MC2D). To achieve this goal, we exploit the Robust Occupation Matrix Energy Optimiser (ROMEO) package, which allows us to effectively control and explore the orbital occupation matrices of magnetic ions, rapidly sampling the different local minima in the magnetic energy landscape. We demonstrate the emergence of a rich zoology of self-consistent collinear states, even more so when using Hubbard-corrected energy functionals. We categorize the different monolayers based on their magnetic ordering and discuss the most promising ones for technological applications. Our results identify 96 ferromagnetic, 82 antiferromagnetic, and 2 altermagentic monolayers.

Check the list of the next MARVEL Junior Seminars here .

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