No 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.

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An ab initio total-energy approach to molecular dynamics and simulated quenching is applied for the first time and used to study the structure of the Ge(100) surface. The geometry of the lowest-energy c(4x2)-symmetry dimer model is predicted. A soft energy surface for displacement of dimers in the [110] direction is discovered which could lead to a new type of symmetry breaking.