Title:	Electronic theory of materials properties: from fundamental understanding towards materials design
DNr:	SNIC 2022/1-6
Project Type:	SNIC Large Compute
Principal Investigator:	Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation:	Linköpings universitet
Duration:	2022-07-01 – 2023-07-01
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. Combining theory with experiment, we will discover new qubits and predict advanced high-entropy alloys with attractive mechanical properties. We will develop tools for data-driven computational 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. We are building an internationally competitive theoretical physics environment to carry out application inspired basic research on materials properties and performance, to discover fundamental parameter-properties relations, to employ the generated knowledge for a design of novel advanced materials, and to transfer the knowledge to our experimental colleagues and industrial partners. At SNIC supercomputers, we will use efficient tools for materials modeling to guide and support materials design. Our simulations will be relevant for interpretation of experiments at large-scale facilities, like the MAX IV lab. 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 four work-packages (WP), corresponding to our on-going research supported by grants from VR, VINNOVA, SSF, KAW, SFOs AFM and SeRC, as well as from Olle Engkvists stiftelse. While the structure of the WPs is not modified in comparison to the on-going project SNIC 2020/1-33, we formulate multiple novel tasks within each of the WPs. The activities for the period from 22-07-01 until 23-06-30 include: WP1. Fundamental understanding of metastable states of matter for advanced materials design. Here we will study Invar effect, simulate higher-order Raman scattering for the characterization of energy materials, and investigate lattice defects in high-entropy alloys. WP2. Wide-bandgap semiconductors for the next generation of quantum devices. We will investigate the longitudinal spin relaxation, decoherence and spin state properties of defect-spin qubit centers, extend our studies towards point defects in two-dimensional (2D) wide band-gap semiconductors, and resolve structure and properties of T-center, a novel defect in Si. WP3. Theoretical support for materials design of functional surfaces for cutting tools, fuel cells, and batteries. We will focus on nitrides and carbides alloys with Ti, Al, V, and Mo, on their thermodynamic, transport and mechanical properties. WP4. Advanced 2D-materials for energy storage applications. We will develop a connection between structure of MXenes and their thermal and transport properties, as well as simulate the family of oxychloride compounds, TiOCl, VOCl, FeOCl, CrOCl considered as promising cathode materials in novel battery architectures We use SNIC resources efficiently and productively. Several new PhD and Postdoctoral positions will be announced soon in our group. This motivates our request to increase our allocation by ~10%.