Optical properties of heavy rare earth metals (Gd–Lu)

Abstract

We report calculations of the optical properties of heavy rare earth metals (Gd–Lu) using the full potential linear augmented plane wave method with inclusion of spin orbit coupling. Calculations are performed using the LSDA and LSDA+ U approximations. Our calculations show that LSDA+ U gives a better representation of the band structure and density of states than LSDA. The optical conductivity with LSDA+ U is in better agreement with experiment than that from LSDA at low energies. At high energies, LSDA and LSDA+ U yield similar optical conductivities. We find a general shift in the structures of the optical conductivity towards higher energies on going from Gd to Lu. Optical conductivity is dominated by transitions between p and d states. Our results are in good agreement with experiment for all the rare earth metals considered.