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Title: Phase Diagram and Electronic Structure of Praseodymium and Plutonium

We develop a new implementation of the Gutzwiller approximation in combination with the local density approximation, which enables us to study complex 4f and 5f systems beyond the reach of previous approaches. We calculate from first principles the zero-temperature phase diagram and electronic structure of Pr and Pu, finding good agreement with the experiments. 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 and not the dependence of the electron correlations on the lattice structure.
Authors:
 [1] ;  [2] ;  [2] ;  [2] ;  [1]
  1. Rutgers Univ., New Brunswick, NJ (United States)
  2. Iowa State Univ. and Ames Lab., Ames, IA (United States)
Publication Date:
Grant/Contract Number:
FG02-99ER45761; AC02-07CH11358
Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Volume: 5; Journal Issue: 1; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 74 ATOMIC AND MOLECULAR PHYSICS; condensed matter physics; materials science; strongly correlated materials
OSTI Identifier:
1180058
Alternate Identifier(s):
OSTI ID: 1203407