Dynamic Stability of the Actinides Determined from Density Functional Perturbation Theory
Abstract
We have implemented a method to generate accurate transferable spin-polarized pseudopotentials for density-functional based calculations. We employ this method to generate pseudopotentials for Pu and Ce, which we use in a plane-wave scheme. Our results for the equilibrium lattice constants, bulk moduli and spin states of the fcc and bcc phases compare well with all-electron calculations. We further study the dynamical stability of these phases under hydrostatic pressure using the density functional perturbation theory within linear response. This work was carried out under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under the contract W-7405-Eng-48.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2001
- Bibcode:
- 2001APS..MARY13007S