Abstract
We propose a new pseudophase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state phase of plutonium. Electronic-structure calculations in the generalized-gradient approximation give approximately the same total energy for the two structures. Interestingly, our new pseudophase structure is the same as the -Pu structure except with very different and ratios. We show how the contraction relative to the phase, principally in the direction, leads to an -like structure in the plane and reproduces the short range bonds of the phase. This is an important link between two complex structures of Pu and opens new possibilities for exploring the very rich phase diagram of Pu through theoretical calculations.
- Received 7 May 2003
DOI:https://doi.org/10.1103/PhysRevLett.92.095503
©2004 American Physical Society