Crystal structure from one-electron theory

Research output: Contribution to journalJournal article – Annual report year: 1985Researchpeer-review

View graph of relations

The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated by the theory, the predicted crystal structures are in accord with experiment in all cases except 79Au. In addition, they have investigated the effect of pressure upon the alkali metals (3Li, 11Na, 37Rb, 55Cs) and selected lanthanide metals (57La, 58Ce, 71Lu) and actinide metals (90Th, 91Pa). In these cases the theory gives accurate predictions of the stability of the closed-packed structures but is found to be less accurate for open structures such as α-U
Original languageEnglish
JournalPhysical Review B
Volume31
Issue number4
Pages (from-to)1909-1923
ISSN2469-9950
DOIs
Publication statusPublished - 1985
CitationsWeb of Science® Times Cited: No match on DOI
Download as:
Download as PDF
Select render style:
APAAuthorCBE/CSEHarvardMLAStandardVancouverShortLong
PDF
Download as HTML
Select render style:
APAAuthorCBE/CSEHarvardMLAStandardVancouverShortLong
HTML
Download as Word
Select render style:
APAAuthorCBE/CSEHarvardMLAStandardVancouverShortLong
Word

ID: 5659526