Abstract
Elastic constants and zone-boundary phonons of delta-plutonium have been calculated within the density-functional theory. The paramagnetic state of delta-Pu is modeled by disordered magnetism utilizing either the disordered local moment or the special quasirandom structure techniques. The anomalously soft C-' as well as a large anisotropy ratio (C-44/C-') of delta-Pu is reproduced by this theoretical model. Also the recently measured phonons for delta-Pu compare relatively well with their theoretical counterpart at the zone boundaries.
| Original language | English |
|---|---|
| Journal | Physical Review B-Condensed Matter |
| Volume | 70 |
| Issue number | 14 |
| Pages (from-to) | 144103 |
| ISSN | 0163-1829 |
| DOIs | |
| Publication status | Published - 2004 |
Bibliographical note
Copyright (2004) American Physical Society.Keywords
- PRESSURES
- APPROXIMATION
- AUGMENTED-WAVE METHOD
- BRILLOUIN-ZONE
- ALLOYS
- PHASE-STABILITY
- AB-INITIO
- SPECIAL POINTS
- PSEUDOPOTENTIALS
- PLUTONIUM
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