The structure of an Fe monolayer on the Ni(111) surface. A density-functional study using the generalized gradient approximation

摘要

Using a density-functional method that employs linear combinations of atomic orbitals as basis sets, nonlocal norm-conserving pseudopotentials and the generalized gradient approximation for exchange and correlation, we found that at 0 K the atoms of an Fe monolayer on the Ni (111) surface occupy hcp rather than fee sites, in keeping with previous predictions made using the ab initio all-electron full-potential linearized augmented plane wave method with the local spin density approximation. (c) 2006 Elsevier Ltd. All rights reserved.