SUPR
DFT-Based Study of Electronic and Magnetic Phenomena in Materials Relevant to Spintronics and their Energy Applications
Dnr:

NAISS 2025/22-644

Type:

NAISS Small Compute

Principal Investigator:

Ali Sufyan

Affiliation:

LuleƄ tekniska universitet

Start Date:

2025-04-23

End Date:

2026-05-01

Primary Classification:

10304: Condensed Matter Physics

Webpage:

Allocation

Abstract

This research proposal outlines a comprehensive computational study employing density functional theory (DFT) within a high-throughput computational framework (HTTK) to explore the electronic and magnetic properties of materials relevant to spintronics and advanced applications. We will investigate a diverse range of magnetic materials, including altermagnets, with the aim of discovering novel candidates promising for spintronic device development. A particular focus will be placed on the identification and characterization of two-dimensional (2D) materials exhibiting intriguing properties such as nonlinear Hall effect, Rashba splitting, and shift current. By combining DFT methodologies within a high throughput workflow, we will elucidate fundamental phenomena including spin-orbit coupling, exchange interactions, and electronic band structures, enabling the prediction of material properties that optimize spin transport and contribute to other relevant applications. This computational approach will provide crucial insights for the design of next-generation spintronic devices and the exploration of novel functionalities in 2D materials.