Title:	Electronic theory of materials properties: from fundamental understanding towards materials design
DNr:	NAISS 2024/1-11
Project Type:	NAISS Large Compute
Principal Investigator:	Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation:	Linköpings universitet
Duration:	2024-07-01 – 2025-07-01
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, ranging from hard coatings for cutting tools to wide-band gap semiconductors for the next generation of quantum devices, e.g. for quantum reservoir computing. Combining theory with experiment, we will find materials solutions for nanoscale quantum sensing and advanced alloys with attractive mechanical properties. 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 efficient tools for materials modeling to guide and support materials design. Our simulations will allow for interpretation of experiments at large-scale facilities, ESRF, DESY and MAX-IV. We will address most challenging applications, relevant for several UN Sustainable Development Goals, including Affordable and Clean Energy (7), Industry, Innovation and Infrastructure (9), and Good Health and Well-being (3). The project is organized in five work-packages (WP), corresponding to our on-going research supported by new grants from VR, KAW and Horizon Europe projects, as well as by on-going grants from VR, VINNOVA, KAW, SRA AFM, SeRC, and Olle Engkvists stiftelse. We renew the structure of work packages (WPs) in comparison to the on-going project NAISS2023/1-11 and formulate multiple novel tasks within each WPs. In WP1 "Disclosing functionality of novel materials discovered at extreme conditions" we initiate a development of a simulation framework, HPHTsim, for efficient and accurate predictions of broad range of materials properties, electronic, thermal, mechanical, magnetic, optical, transport, and topological, and apply it to disclose functionalities of numerous materials discovered in our collaboration at high pressure and (meta-)stable at ambient pressure. WP2 is devoted to a search for materials with special properties in a vicinity of their dynamical stabilization in the composition-pressure-temperature space. We will explore a hypothesis, based on our preliminary and previous work, that such materials have unique tunability of properties, alloying, e.g. for a design of alloys for bio-medical applications and promising barocaloric materials for solid-state cooling/heating applications. In WP3 we will simulate deformation and fracture of hard ceramics in collaboration with our industrial partners within VINNOVA supported Center of Excellence FUNMATII, including Sandvic Coromant and Seco Tools. In WP4 we will search for materials solutions for the next generation quantum technologies: from nanoscale sensing to quantum reservoir computing. We will examine, develop, benchmark and apply techniques for accurate description of external field fluctuations of the zero-field splitting in the wide-band gap semiconductors with defects. WP5 is devoted to simulations of materials with reduced dimensionality, exploring their electronic, magnetic, mechanical, thermal, and thermoelectric properties for their potential application in devices.