Ab initio study of 2D magnetic materials via QuantumATK software

NAISS 2023/22-452


NAISS Small Compute

Principal Investigator:

Soheil Ershadrad


Uppsala universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics




The study of two-dimensional (2D) van der Wals magnetic materials has recently gained attention due to their potential applications in spintronics, valleytronics, skyrmionics, etc. In this project, we aim to study the structural, mechanical, electronic, and magnetic properties of these materials via ab initio methods, using QuantumATK software. The QuantumATK is a massively parallelized density functional theory (DFT) based software (MPI and OpenMP), with proper scalability, suitable for HPCs. Our systems of interest are usually large supercells with many atoms in a spin-polarized mode that require high-performance computational facilities. We are also only permitted to use QuantumATK within Uppsala University's internet network. Therefore, long-term (12-month) access to UPPMAX with the maximum applicable cpu-hours is essential for this project. The results of this study can benefit both the theoretical and experimental scientific communities to expand their understanding of 2D magnetism and improve the properties of this family of materials.