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

Phys Rev Lett. 2000 Dec 11;85(24):5122-5. doi: 10.1103/PhysRevLett.85.5122.

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, alpha-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.