Title:	Electronic theory of materials properties: from fundamental understanding towards materials design
DNr:	SNIC 2020/1-33
Project Type:	SNIC Large Compute
Principal Investigator:	Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation:	Linköpings universitet
Duration:	2020-07-01 – 2021-07-01
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 qubits in wide-band gap semiconductors for the next generation of quantum devices. Combining theory with experiment, we will discover new phases and characterize their properties. We will obtain fundamental understanding of the physical principles behind the formation of stable and metastable structures and use it for the knowledge-based design of novel materials with exciting properties. 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 or DESY. We will address most challenging applications, relevant e.g. for understanding of our planet, quantum communications, green energy, and for many other applications The project will be organized in the form of several activities, corresponding to our on-going research supported by a new VR grant, as well as by VINNOVA, SSF, KAW, SFOs AFM and SeRC. The activities for the period from 20-07-01 until 21-06-30 include: A1. Fundamental understanding of metastable states of matter for advanced materials design. A2. Wide-bandgap semiconductors for the next generation of quantum devices. A3. Theoretical support for materials design of functional surfaces for cutting tools, fuel cells, and batteries. A4. Multifunctional 2D materials (MXenes) for energy storage. A5. Finite temperature response of materials for data-driven computational materials design. We brought new expertise to Linköping University, the electronic structure theory of condensed matter, and directed our activities towards applications of the theory in materials science, the strength area of the university. We use SNIC resources efficiently and productively. Several new PhD and Postdoctoral positions will be announced soon in our group, which motivates our request to increase our allocation by ~10%.