Berlin 2015 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 28: Poster Session II

MM 28.10: Poster

Dienstag, 17. März 2015, 18:30–20:30, Poster E

Calculated Mechanical and Thermal Properties of CePt3Si and CePt3B above their Magnetic-Ordering Temperatures by an LDA-Based Ab-Initio Theory — •Rudolf Sykora1, Dominik Legut2, Gerda Rogl3,4,5, Peter Müller4, Herbert Müller4, Ernst Bauer4, Stephan Puchegger5, and Peter Rogl31Nanotechnology Centre, VSB-TU Ostrava, Ostrava, Czech Republic — 2IT4Innovations Centre, VSB-TU Ostrava, Ostrava, Czech Republic — 3Institute of Physical Chemistry, University of Vienna, Wien, Austria — 4Institute of Solid State Physics, University of Technology, Wien, Austria — 5Faculty of Physics, University of Vienna, Wien, Austria

Adopting the plane-wave pseudopotential VASP[1] DFT package, using a simple local density approximation for electronic exchange and correlation effects, and disregarding spin-orbit interaction we calculate (a necessarily naive) electronic structure of CePt3Si and CePt3B materials (the former being known as a heavy-fermion superconductor with no inversion centre) under several discrete values of stress and strain. For each such configuration we calculate its phonon spectrum with a direct (supercell) method as supplied by the Phonopy program. Combining the results we obtain materials’ thermal and mechanical properties within the quasi-harmonic approximation, presumably applicable to temperatures above magnetic-ordering temperatures. Results are compared to experimental data.
1.G. Kresse, J. Furthmueller, J. Comput. Mater. Sci. 6, 15 (1996).

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2015 > Berlin