Density functional study of surface properties of chromium

Structural, electronic and magnetic properties of (0 0 1) and (2 1 0) surfaces of chromium are investigated using density functional theory. Lattice relaxation, surface energy, work function, and magnetic moments of fully relaxed slabs and their variation with Cr slab thickness are analyzed. At the two surfaces considered large modifications of structural and magnetic properties of the surface layers compared to the bulk are observed. The first interplanar distance at both surfaces exhibits a large contraction which exceeds 8% for (0 0 1) and 16% for (2 1 0) surface. The magnetic moment of the chromium surface layer atoms is greatly increased. For the first layer atoms it amounts to 2.12 mu(B) at (0 0 1), and 1.76 mu(B) at (2 1 0) surface, compared to 0.59 mu(B) calculated for bulk Cr. (C) 2007 Elsevier B.V. All rights reserved.