Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach

Chris J. Pickard, Björn Winkler, Roger K. Chen, M. C. Payne, M. H. Lee, J. S. Lin, J. A. White, V. Milman, David Vanderbilt

Research output: Contribution to journalArticlepeer-review

87 Scopus citations

Abstract

We show that plane wave ultrasoft pseudopotential methods readily extend to the calculation of the structural properties of lanthanide and actinide containing compounds. This is demonstrated through a series of calculations performed on UO, UO2, UO3, U3O8, UC2, α-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.

Original languageEnglish (US)
Pages (from-to)5122-5125
Number of pages4
JournalPhysical review letters
Volume85
Issue number24
DOIs
StatePublished - Jan 1 2000

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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