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First-principles calculation of the structural stability of 6d transition metals
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 11, 113104- p.Article in journal (Refereed) Published
Abstract [en]

The phase stability of the 6d transition metals (elements 103-111) is investigated using first-principles electronic-structure calculations. Comparison with the lighter transition metals reveals that the structural sequence trend is broken at the end of the 6d series. To account for this anomalous behavior, the effect of relativity on the lattice stability is scrutinized, taking different approximations into consideration. It is found that the mass-velocity and Darwin terms give important contributions to the electronic structure, leading to changes in the interstitial charge density and, thus, in the structural energy difference.

Place, publisher, year, edition, pages
2011. Vol. 84, no 11, 113104- p.
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Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-159469DOI: 10.1103/PhysRevB.84.113104ISI: 000294922400001OAI: oai:DiVA.org:uu-159469DiVA: diva2:445536
Available from: 2011-10-04 Created: 2011-10-03 Last updated: 2017-12-08Bibliographically approved

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Vitos, Levente

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