NEW MUFFIN-TIN ORBITAL BAND CALCULATIONS OF EQUILIBRIUM PROPERTIES AND ELECTRONIC-STRUCTURE OF ACTINIDE METALS

We test the fully relativistic muffin tin orbital (MTO) method of band calculations by obtaining at the experimental equilibrium densities of actinide metals (Ra-Cf) the pressure, which should be zero. We also compare with experiment the calculated equilibrium atomic radii and bulk moduli. An f.c.c. structure is used, with an atomic volume in some cases equivalent to that of a more complex structure. Our calculations are in agreement with previous studies if we expand the wavefunctions in angular momenta up to l(max)=3 (f-states), but we show that we do not have converged results and that it is necessary to make the expansion up to l(max)=8. The character of f-electrons in the actinide series is well shown by examination of the f-electron partial densities of states (DOSs) relative to the total DOS.