Structural, electronic, and magnetic properties at transition metal surfaces and interfaces.

摘要

We investigate structural, electronic, and magnetic properties of transition metal surfaces and interfaces for a number of representative systems (Si/W(001), Ni/Ag(001), Fe/W(110), Al/Fe(001), and Au/Pd/Au sandwiches) employing the highly precise self-consistent all-electron FLAPW total energy method within local spin density (LSD) functional approximation. Structural properties determined from total energy calculations are found to be quite consistent with available experimental data. For example the Si-W bond length of Si/W(001) is very close to that of bulk WSi