Intermediate-pressure phases of cerium studied by an LDA + Gutzwiller method.

The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0-13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA) + Gutzwiller method, which can include the strong correlation effect among the 4f electrons in cerium metal properly. Our numerical results show that the α" phase, which has the distorted body-centered-tetragonal structure, is the thermodynamic stable phase in the intermediate pressure regime and all the other phases including the α' phase (α-U structure), α phase (fcc structure), and bct phases are either metastable or unstable. Our results are quite consistent with the most recent experimental data. [ABSTRACT FROM AUTHOR]