Structural, electronic and magnetic properties of nickel surfaces

The structural, electronic and magnetic properties of the low-index surface s of Nickel have been investigated via fully self-consistent ab-initio loca l-spin-density-functional (LSDF) calculations. Our technique is based on ul trasoft pseudopotentials, residuum minimization techniques for the calculat ion of the electronic ground-state and of the Hellman-Feynman forces and st resses, and on a conjugate-gradient technique for the optimization of the a tomic structure. The calculations were performed for nine-layer symmetric s labs, allowing for the relaxation of the upper three layers. We also presen t a detailed analysis of electronic surface states. (C) 1999 Elsevier Scien ce B.V. All rights reserved.