First-principles investigation of the stability of 3d monolayer/Fe(001) against bilayer formation

Based on the full-potential linearized augmented plane-wave method combined with the generalized gradient approximation, we determine the ground-state spin configurations and the total energies of 3d transition- metal monolayer and bilayer films on Fe(001) within the c(2x2) unit cell. We find by energy analysis that V, Cr, and Mn layers prefer the layered antiferromagnetic coupling, and Fe, Co, and Ni layers favor the ferromagnetic coupling to Fe(001). One exception is the Mn monolayer, which favors the c(2x2) ferrimagnetic superstructure. We discuss the stability of the 3d transition-metal monolayer films on Fe(001) against the bilayer formation and find that, with the exception of Cr, all 3d monolayers on Fe(001) are stable against bilayer formation. We have confirmed that the interlayer relaxations do not change the overall features of the present results. (C) 2000 American Institute of Physics. [S0021-8979(00)48708-6].