Berlin 2015 – wissenschaftliches Programm
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 Rogl3 — 1Nanotechnology 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 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
1.G. Kresse, J. Furthmueller, J. Comput. Mater. Sci. 6, 15 (1996).