First-principles calculation of the structural stability of 6d transition metals
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
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.
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-41789DOI: 10.1103/PhysRevB.84.113104ISI: 000294922400001ScopusID: 2-s2.0-80053616446OAI: oai:DiVA.org:kth-41789DiVA: diva2:445252
FunderSwedish Research Council
QC 201110032011-10-032011-10-032015-05-22Bibliographically approved