Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach
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, alpha-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.
Pickard
CJ
Institut fur Geowissenschaften, Universitat Kiel, Olshausenstrasse 40 D-24098 Kiel, Germany.
Winkler
B
Chen
RK
Payne
MC
Lee
MH
Lin
JS
White
JA
Milman
V
Vanderbilt
D