Spin and Lattice Dynamics in Complex Materials
Title: Spin and Lattice Dynamics in Complex Materials
SNIC Project: SNIC 2021/5-487
Project Type: SNIC Medium Compute
Principal Investigator: Corina Etz <corina.etz@ltu.se>
Affiliation: Luleå tekniska universitet
Duration: 2021-10-29 – 2022-11-01
Classification: 10304 10301 20506


Within this project we follow three main directions: (i) investigation of properties of complex materials, (ii) high-throughput calculations and (iii) code development. We use a multi-code and multi-scale approach. This means that we use many codes, choosing the best suited ones for the investigation of different physical properties. Moreover, we investigate properties that are relevant at different length- or time-scales (thus the multi-scale approach). The main research activities are aimed at a thorough investigation of materials by studying their complex (I) magnetic and (II) thermodynamic properties. (I) Magnetic properties The emphasis lays on the correct description of magnetic interactions, including surface and relativistic effects, and lattice and magnon dynamics. The main focus is the investigation of non-collinear magnetism and spin-waves excitation spectra, in bulk, at surfaces, in multilayers and nanostructures. The magnon spectra in non-collinear magnets differ drastically from the ones corresponding to anti- and ferromagnets. The idea is to discover new materials or systems for applications in magnonics and spintronics. The mentioned studies could prove relevant for finding efficient ways of building nano-scale devices for green information and communication technologies. (II) Thermodynamic properties A systematic analysis, based on ab initio calculations and cluster expansion, of metallic alloys will be performed. An initial work was aimed at concentrated solute arrangements and precipitate phases in Fe-based alloys, as well as investigations for designing new high-performance Al-based alloys. This systematic approach to multi-scale modeling (including Monte Carlo and statistical kinetic theory) is able to correctly describe the ordering temperatures, atomic structures and morphologies of precipitates. A database of calculated thermodynamic properties such as crystal structure, molar volume, enthalpy of formation and elastic constants of the best candidates has been started and will be continued.