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

Authors
Pickard, CJ Winkler, B Chen, RK Payne, MC Lee, MH Lin, JS White, JA Milman, V Vanderbilt, D
Citation
Cj. Pickard et al., Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach, PHYS REV L, 85(24), 2000, pp. 5122-5125
Citations number
46
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
00319007 → ACNP
Volume
85
Issue
24
Year of publication
2000
Pages
5122 - 5125
Database
ISI
SICI code
0031-9007(200012)85:24<5122:SPOLAA>2.0.ZU;2-D
Abstract
We, show that plane wave ultrasoft pseudopotential methods readily extend t o the calculation of the structural properties of lanthanide and actinide c ontaining compounds. This is demonstrated through a series of calculations performed on UO, UO2, UO3, U3O8, UC2, alpha -CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.