Phase stability of α-, γ-, and ε-Ce: DFT+DMFT study

A. O. Shorikov, S. V. Streltsov, M. A. Korotin, V. I. Anisimov

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

We present the total energy calculation of α-, γ-, and ε-Ce phases in the frame of GGA, GGA+U, and DFT+DMFT methods. It has been shown that taken into account of Coulomb correlations in the frame of dynamical mean-field theory allows reproducing 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 in pressure in agreement with experimental phase diagram. Importance of accounting of Coulomb correlation in the frame of DMFT is discussed.

Original languageEnglish
Pages (from-to)616-619
Number of pages4
JournalJETP Letters
Volume102
Issue number9
DOIs
Publication statusPublished - 1 Nov 2015
Externally publishedYes

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