One‐dimensional surface states induced by segregated impurities at transition‐metal surfaces

Abstract

AbstractUsing ab initio pseudopotential calculations, we have investigated the atomic and electronic structure of a c (3√2 × √2) striped reconstruction, induced by segregated C impurities, at the Fe(001) surface. The segregated C atoms form zigzag chains, which in turn produce one‐dimensional Fe surface states near the Fermi energy. We address the influence of the C chains on the local surface atomic geometry, local electrostatic potential, and local density of states, and discuss the formation mechanism of the one‐dimensional surface states. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)