ELIMINATION OF LOCAL-SPIN-DENSITY-APPROXIMATION ERRORS FROM ELECTRONIC-STRUCTURE CALCULATIONS OF GD

All previous electronic-structure calculations of Gd have obtained a d ensity of states N(E(F)) much larger than the experimental value. By c omparing Hartree-Fock with local-spin-density-approximation (LSDA) ato mic calculations we previously concluded that the minority-spin 4f res onance just above E(F) in the metal, which is responsible for the enha nced N(E(F)), is an artifact of the LSDA. We present here a calculatio n for the Gd crystal in which the conduction electrons experience a Ha rtree-Fock potential due to the core electrons and a LSDA potential du e to themselves. The resonance is gone, N(E(F)) is less than the exper imental value (many-body effects will increase it), and the lattice co nstants are in near-perfect agreement with experiment.