Title:	Electronic theory of materials properties: from fundamental understanding towards materials design
DNr:	NAISS 2025/1-17
Project Type:	NAISS Large Compute
Principal Investigator:	Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation:	Linköpings universitet
Duration:	2025-07-01 – 2026-07-01
Classification:	10304 20599
Homepage:	https://liu.se/organisation/liu/ifm/teofy
Keywords:

Abstract

Within this project, we will model materials and simulate phenomena relevant for fundamental science and for advanced applications, addressing research questions ranging from disclosing functionality of novel materials discovered at extreme conditions to simulating hard coatings for cutting tools. Combining theory with experiment, we will search for materials solutions for rare-earth free high-performance permanent magnets, power electronics and thermoelectrics. We will develop tools for data-driven materials design and transfer the knowledge to academia and industry. The main aim of our research is to deepen fundamental understanding of materials properties from the basic principles of quantum mechanics. At NAISS supercomputers, we will use the most advanced and efficient tools for materials modeling, complementing first-principles theoretical simulations with machine learning (ML) and artificial intelligence (AI) tools. Our simulations will allow for interpretation of experiments at large-scale facilities, ESRF, DESY and MAX-IV. The results obtained in the project will be relevant for several UN Sustainable Development Goals (SDGs), including Affordable and Clean Energy (SDG 7) and Industry, Innovation and Infrastructure (SDG 9). The project is organized in five work-packages (WP), reflecting our research supported by new and on-going grants from VR, KAW, VINNOVA, WISE and Horizon Europe, as well as by SRA AFM, SRA SeRC, and Olle Engkvists stiftelse. We renew the structure of (WPs in comparison to the on-going project NAISS2024/1-11 and formulate multiple novel tasks within each WP. In WP1 "Disclosing functionality of novel nitrides and carbon nitrides discovered at high-pressure high-temperature (HPHT) conditions" we will simulate mechanical properties of super-hard carbon nitrides and extend our studies towards carbon nitrides compounds with transition metals and/or lanthanides. We will also study Sb/Sn-based binary metal nitrides which have just been synthesized at HPHT In WP2 we will study materials with reduced dimensionality synthesized at HPHT: crystals containing quasi-one-dimensional (q1D) sub-systems that bridge theoretical physics and practical applications, exhibiting remarkable physical phenomena such as high anisotropy of the electrical conductivity, Peierls and charge-density-wave (CDW) instabilities, and superconductivity. Moreover , we will continue our studies of 2D systems focusing on magnetic monolayers and altermagnetism in low-dimensional systems. WP3 is devoted to simulations of mechanical properties of hard and refractory alloys which will be carried out in direct collaboration with leading Swedish companies, Sandvik Coromant and Seco Tools. Results of the simulations will be added to our Hard Coating Alloys Database (HADB). In WP4 we will search for materials solutions for rare-earth free permanent magnets, power electronics and thermoelectrics. In this way we will participate in and contribute to the solution of UN SDG 7 Affordable and Clean Energy and SDG 9 Industry, Innovation and Infrastructure. The main aim of WP5 consists of software development for maximizing GPU utilization in structure prediction with foundation ML interatomic potentials.