Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 5: Focussed Session: Frontiers of Electronic Structure Theory I (jointly with HL and TT)

O 5.9: Talk

Monday, March 11, 2013, 12:45–13:00, H36

Thermodynamics of the α⇌γ transition in cerium from first principles — •Jordan Bieder and Bernard Amadon — CEA, DAM, DIF, F-91297 Arpajon, France

The Dynamical Mean Field Theory (DMFT) combined with density functional theory has been successful to describe strongly correlated materials [1]. However, the computation of the ground state properties requires a good accuracy from both the DFT and the DMFT side. We use thus a strong coupling Continuous Time Quantum Monte Carlo (CT-QMC) solver, which is fast and able to reach low temperatures, in combination with a projector augmented wave (PAW) DMFT implementation.

Extensive calculations using this implementation allows us to carefully reassess the ground state properties and thermodynamics of the α⇌γ phase transition in Cerium at low temperatures. In particular, stochastic noise is small enough to avoid any ambiguity on the interpretation of energy versus volume curves. The DMFT picture is put in perspective with recent DFT calculations [2] and recent experimental investigations [3,4].

[1] G. Kotliar et al. Rev. Mod. Phys. 78, 865(2006)

[2] M. Casadei et al. Phys. Rev. Lett. 109, 146402(2012)

[3] F. Decremps et al. Phys. Rev. Lett. 106, 065701(2011)

[4] M. J. Lipp et al. Phys. Rev. Lett. 109, 195705 (2012)