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

O. Diéguez, R. C. Longo, A. Vega, L. J. Gallego

Research output: Contribution to journalArticlepeer-review

Abstract

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 fcc 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.

Original languageEnglish
Pages (from-to)129-131
Number of pages3
JournalSolid State Communications
Volume137
Issue number3
DOIs
StatePublished - Jan 2006
Externally publishedYes

Keywords

  • E. Computer simulations
  • E. Density functional calculations

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