Relativistic extension of the Troullier-Martins scheme: Accurate pseudopotentials for transition-metal elements - art. no. 125121

A fully relativistic extension of the pseudopotential construction scheme b y Troullier and Martins [Phys. Rev. B 43, 1993 (1991)] is presented. The re sulting pseudopotentials are applied to a number of transition and noble me tal compounds. For an unambiguous discussion of the relativistic contributi ons the convergence of the pseudopotential results with the size of the val ence space is carefully investigated. Our results show that, for a fully qu antitative comparison with experiment, pseudopotential calculations for tra nsition and noble metal elements should treat the semicore s states dynamic ally, rather than via nonlinear core corrections. Using such a large valenc e space, very good agreement of the calculated spectroscopic parameters wit h the corresponding all-electron data is obtained. Reliable predictions see m to be possible, even for very critical systems like FeO. The relativistic corrections are found to be significant for all 3d transition metal compou nds considered.