Phase Diagram and Electronic Structure of Praseodymium and Plutonium systems

ORAL

Abstract

We apply a new implementation of LDA$+$Gutzwiller to calculate the zero-temperature phase diagram and electronic structure of Pr and Pu. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure --- contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierls effect and the Madelung interaction. However, the proper treatment of electron correlation effects is crucial to reach good agreement with experiment. A similar interplay between correlation effects and bands structure is also displayed in Pr, and might emerge in even greater generality.

Authors

  • Yong-Xin Yao

    Ames Laboratory and Iowa State University

  • Lanata Nicola

    Rutgers University

  • Cai-Zhuang Wang

    Iowa State University, Ames Laboratory, Ames Laboratory-USDOE, Iowa State University, Ames, Iowa 50011, USA, Ames Laboratory and Iowa State University

  • Gabriel Kotliar

    Rutgers University, Piscataway, NJ, Rutgers University, Rutgers University, Piscataway, NJ, USA, Rutgers Univ

  • Kai-Ming Ho

    Ames Laboratory and Iowa State University