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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.51: Poster
Montag, 17. März 2025, 18:30–20:30, P1
Ab initio calculations of defects in the Mg2Ge intermetallic — •Pavel Papež1,2, Martin Friák2, and Martin Zelený1 — 1Institute of Materials Science and Engineering, Faculty of Mechanical Engineering, Brno University of Technology, Brno, Czech Republic — 2Institute of Physics of Materials, Czech Academy of Sciences, v. v. i., Brno, Czech Republic
This work is focused on ab initio calculations of different types of defects in the Mg2Ge intermetallic in order to explain a higher concentration of Mg in experimental samples. Our calculations employed VASP software and include antisite defects and vacancies on both sublattices and furthermore interstitial additions of both Mg and Ge, all in charge neutral state. The calculations were also done with the modified Becke-Johnson potentials to study their influence on the bandstructure of this semiconductor. We have calculated their formation energies in regards to Mg rich and Ge rich chemical potential limits. The phonon calculations were done to acquire the defect equillibrium concentration and the evolutiuon of defect formation energies with temperature.
Keywords: Ab Initio; VASP; Mg2Ge; Phonon calculations; Defects