Nonexistence of magnetism of Ru monolayer on Pd(001) surface - A precise first-principles study

We report the nonexistence of magnetism in a Ru monolayer on a Pd(001) surf ace based on the results obtained by using a precise all-electron full-pote ntial augmented plane wave (FLAPW) band structure calculation method. Our r esult of nonmagnetism in Ru/Pd(001) is inconsistent with the result of a pr evious calculation by Blugel, which predicted a small magnetic moment of 0. 21 mu(B) for a Ru overlayer on a Pd(001) surface. Our local density of stat es for the Ru(S) layer is only about 2/3 of Blugel's value so the Stoner cr iterion N(E-F)I > 1 is not satisfied anymore in the Ru/Pd(001) system.