Calculation of elastic constants of 4d transition metals

From first principles, we calculated the elastic constants C-11, C-12, C-44, bulk modulus, and tetragonal shear of 4d transition metals (Nb, MO, Rh, Pd, and Ag). The calculations are based on the local spin-density functional theory with both the local density approximation (LDA) and the generalized gradient approximation (GGA) corrections. These two methods are found to describe the properties of these materials rather well. In most cases, we obtained good agreement with experimental data. (C) 2004 Elsevier B.V. All rights reserved.