Hyperfine fields and field gradients of thin films of face-centred-cubic Fe on Cu(001)

摘要

The discrete variational method in density functional theory was employed to perform first-principles electronic structure calculations for embedded clusters representing thin films of face-centred-cubic Fe on a Cu(001) substrate. 3, 4 and 5 ML of Fe were investigated; the ferromagnetic and several types of antiferromagnetic spin configurations were considered. Layer-by-layer calculations of the contact and dipolar components of the magnetic hyperfine field are reported, as well as electric-field gradients at the surface and interface layers. Significant field gradients were found at the surfaces. Clusters modelling the interdiffusion of Fe and Cu between two layers at the interface were also investigated, to determine the effects on the properties. [References: 58]