Title:	Understanding the mechanism behind the magnetic phases of quantum materials under low temperature, high pressure, and magnetic fields
DNr:	NAISS 2025/22-138
Project Type:	NAISS Small Compute
Principal Investigator:	Yuqing Ge <yuqingge@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2025-01-31 – 2026-02-01
Classification:	10304
Keywords:

Abstract

The main task of this project is to use the advanced open source DFT calculation package (VASP) and material parameter calculation platforms (Quantum Espresso) to calculate magnetic and electric paramters, thereby to understand the driving mechanism of the magnetic and nuclear structural phase diagram of a series of novel quantum materials under extreme conditions. This materials include trihallides (Cr, Br, I) van der Waals magnets and frustrated magnets, spin liquid, thus filling in a larger picture describing the physics of these series of compounds. During a series of collaborations between theoreticians and experimentalists, we investigate the magnetic and electric properties of a series of magnetic materials under external stimuli such as high pressure, strain, low temperature, and high magnetic field. Experimentally, we use various techniques to characterize these properties. At the same time, on the theory side, we will use DFT, quantum Monte-Carlo, atomistic spin simulations to calculate the magnon structure, and simulate magnetic orders, which are the key tools to find and understand the novel new phases. Furthermore, muon stopping sites will be calculated with DFT for large unit cells to support experimental results obtained by muon spin rotation. These studies will provide possibilities for novel materials in spintronics, better and comprehensive understanding to the experimental results obtain from large scale fascilities, thus to fill in the physics in quantum materials.