High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy
2006 (English)In: High Pressure Research, ISSN 0895-7959, Vol. 26, no 4, 377-381 p.Article in journal (Refereed) Published
The high-pressure behaviour of Cm and Am0.5Cm0.5 binary alloy is investigated theoretically using ab initio electronic structure methods. Our calculations reproduce the structural phase transitions, which are observed in recent experiment performed by Heathman et al. [S. Heathman, R.G. Haire, I Le Bihan et al., Science 309 110 (2005)] and Lindbaum et al. [A. Lindbaum, S. Heathman, T. Le Bihan et al., J. Phys: Condens. Matter 15 S2297 (2003)]. Calculated transition pressures are in reasonable agreement with the experimental values. Calculations performed for an antiferromagnetic state are essential to reproduce the stability of Cm-III phase.
Place, publisher, year, edition, pages
2006. Vol. 26, no 4, 377-381 p.
high pressure, electronic structure, total energy, actinides, 5f electrons, brillouin-zone, special points, americium, systems, metal, band, gpa
IdentifiersURN: urn:nbn:se:kth:diva-16258DOI: 10.1080/08957950601105200ISI: 000243942800014ScopusID: 2-s2.0-77952799383OAI: oai:DiVA.org:kth-16258DiVA: diva2:334300
QC 20100525 QC 20110929. Conference: 44th Annual Meeting of the European-High-Pressure-Research-Group Meeting (EHPRG 44). Prague, CZECH REPUBLIC. SEP 04-08, 2006 2010-08-052010-08-052011-09-29Bibliographically approved