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VOLUME 102 (2015) | ISSUE 9 | PAGE 701
Phase stability of α-, γ-, and \boldsymbol{\varepsilon}-Ce: DFT+DMFT study
DOI: 10.7868/S0370274X15210092
Abstract
We present the total energy calculation of α-, γ-, \varepsilon-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.