First-principles elastic constants and phonons of delta-Pu

Publication: Research - peer-reviewJournal article – Annual report year: 2004

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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 languageEnglish
JournalPhysical Review B (Condensed Matter and Materials Physics)
Publication date2004
Volume70
Issue14
Pages144103
ISSN1098-0121
DOIs
StatePublished

Bibliographical note

Copyright (2004) American Physical Society.

CitationsWeb of Science® Times Cited: 20

Keywords

  • PRESSURES, APPROXIMATION, AUGMENTED-WAVE METHOD, BRILLOUIN-ZONE, ALLOYS, PHASE-STABILITY, AB-INITIO, SPECIAL POINTS, PSEUDOPOTENTIALS, PLUTONIUM
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