Structure prediction based on evolutionary/genetic algorithm methods combined with density functional theory calculations provides material scientists with a tool to predict from scratch the stable structure of a compound just with the mere knowledge of its composition. In practice, however, the process of accurate prediction of a new structure by simulations may be as time consuming as obtaining it in the lab. Here I will present some result of searching for new rare-earth free magnetic structures within the Horizon 2020 project NOVAMAG by using the evolutionary code USPEX and ab-initio code VASP. Based on this experience, I will bring into discussion the limitations as well as the possibilities for making the best use of structure predicting methods.
Seminar on Condensed Matter Theory
Group of Theoretical Physics organizes a regular seminar on theory of condensed matter physics. Usually, we meet
every Thursdays at 13:00
in seminar room F 052
Ke Karlovu 5, 121 16 Praha 2
You are welcome to join us!
If you wish to receive regular updates on fothcoming seminars, contact T. Novotný.
Tomorrow at 13:00 in Seminar room F052
- 15 November 2018
- 13:00 Sergiu Arapan, Ph.D. (Seminar room F052)
Searching for the rare-earth free permanent magnets with structure predicting methods: possibilities and limitations
- 22 November 2018
- 13:00 dr inż. Katarzyna Roszak (Seminar room F052)
Towards the study of nonequilibrium heat capacity in the quantum regime
- 29 November 2018
- 14:00 Prof. Jens Paaske (Lecture Hall F2)
Yu-Shiba-Rusinov states in quantum dotsjoined with Nanoseminar (note different time and place)
- 6 December 2018
- 13:00 Mgr. Martin Friák, Ph.D. (Seminar room F052)
Nano-to-meso scale study of mechanical properties of Fe-Al-based superalloys
- 13 December 2018
- 14:00 Prof. Dr. Klaus Morawetz (Lecture Hall F2)
Anomalous transport in Weyl-semimetals and Dirac systems normally explained - quantum kinetic approachjoined with Nanoseminar (note different time and place)