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Structural phase transitions in heavy alkali metals under pressure
KTH, Superseded Departments, Materials Science and Engineering.
KTH, Superseded Departments, Materials Science and Engineering.
2004 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 5, no 9, 1411-1415 p.Article in journal (Refereed) Published
Abstract [en]

We performed a theoretical study of the crystal structures of cesium and rubidium under high compressions. Our results confirm the recent high-pressure experimental observations of new complex crystal structures for the Cs lll and Rb lll phases. The calculated transition pressures agree extremely well with the measured data. Thus, it is now certain that the famous isostructural phase transition in cesium is actually a new crystallographic phase transition. A d-orbital occupation number of about 0.52 is crucial for the occurrence of these complex structures.

Place, publisher, year, edition, pages
2004. Vol. 5, no 9, 1411-1415 p.
Keyword [en]
alkali metals, density functional calculations, electronic transitions, high pressure, phase transitions, x-ray-diffraction, crystal-structure, brillouin-zone, special points, cesium, cs, rubidium, energy, fcc
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-23770DOI: 10.1002/cphc.200400292ISI: 000224147700016ScopusID: 2-s2.0-5044240444OAI: diva2:342469
QC 20100525 QC 20110916Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-09-16Bibliographically approved

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Ahuja, RajeevJohansson, Börje
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