Poster De Conférence Année : 2024

AiiDA-MAGNEFLOW : a high-throughput framework for deriving magnetic materials properties for spintronics

AiiDA-MAGNEFLOW : un cadre à haut débit pour obtenir les propriétés des matériaux magnétiques pour la spintronique

Résumé

The creation of materials using density functional theory (DFT) calculations and atomistic spin dynamics (ASD) is a rapidly growing area with immense potential to expedite the discovery and utilization of new magnetic materials. In the realm of spintronics, magnetic materials are crucial as they offer effective methods for crafting functional devices by deftly controlling both spin and charge. Furthermore, these materials are typically refined into nanometer-scale layers with interfaces to regulate the conversion between spin and charge, as well as charge and spin. By focusing on the current state-of-the-art [1], we present a demonstration of how certain fundamental properties can be addressed through both high-throughput DFT and ASD calculations. Although supercomputers have been tackling spin-resolved DFT implementations for a long time, it is only in recent years that we have seen a rise in detailed calculations for addressing spin dynamics from first principles [2], along with massively parallel symplectic algorithms for combined magnetic spin dynamics and molecular dynamics [3]. These computationally intensive calculations are increasingly becoming the norm to accurately capture the relevant timescales that balance ionic and magnetic degrees of freedom. We provide an example of its practical application within the AiiDA framework which helps with automating, managing, persisting, sharing and reproducing the complex workflows associated with modern computational science and all associated data.

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Dates et versions

hal-04967984 , version 1 (26-02-2025)

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Identifiants

  • HAL Id : hal-04967984 , version 1

Citer

Antoine Fayolle, Pascal Thibaudeau, Stam Nicolis. AiiDA-MAGNEFLOW : a high-throughput framework for deriving magnetic materials properties for spintronics. Journées de la Matière Condensée, Oct 2024, Marseille, France. . ⟨hal-04967984⟩
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