Phase stability of α
-Ce: DFT+DMFT study
A. O. Shorikov+*, S. V. Streltsov+*, M. A. Korotin+, V. I. Anisimov+*
+Miheev Institute of Metal Physics UB of the RAS, 620137 Yekaterinburg, Russia
*Yeltsin Ural Federal University, 620002 Yekaterinburg, Russia
We present the total energy calculation of α-, γ-,
-Ce phases in the frame of GGA, GGA+U, and DFT+DMFT methods. It was
shown that taken into account of Coulomb correlations in the frame of dynamical
mean-field theory allows to reproduce the phase diagram of Ce in correct way.
Equilibrium volume calculated within the DFT+DMFT method for face-centered
cubic (fcc) structure agrees with experimental Ce-γ cell volume.
With temperature decrease energy minimum shifts toward α cell volume.
Moreover, the DFT+DMFT total energy for body-centered tetragonal (bct)
structure becomes smaller than for fcc one with increase of pressure in
agreement with experimental phase diagram. Importance of accounting of
Coulomb correlation in the frame of DMFT is discussed.