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First-principles elastic constants and phonons of delta-Pu
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
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2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 14Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2004. Vol. 70, no 14
Keyword [en]
augmented-wave method, brillouin-zone, special points, phase-stability, ab-initio, plutonium, pseudopotentials, approximation, alloys, pressures
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-23854DOI: 10.1103/PhysRevB.70.144103ISI: 000224855600021ScopusID: 2-s2.0-42749101815OAI: diva2:342553
QC 20100525 QC 20110922Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-09-22Bibliographically approved

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Vitos, LeventeRuban, Andrei V.
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