TY - JOUR
T1 - The structure of an Fe monolayer on the Ni (111) surface. A density-functional study using the generalized gradient approximation
AU - Diéguez, O.
AU - Longo, R. C.
AU - Vega, A.
AU - Gallego, L. J.
N1 - Funding Information:
This work was supported by the Spanish Ministry of Science and Technology in conjunction with the European Regional Development Fund (Project Nos. MAT2002-03142 and MAT2002-04393). We are grateful to P. Ordejón for valuable suggestions.
PY - 2006/1
Y1 - 2006/1
N2 - 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.
AB - 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.
KW - E. Computer simulations
KW - E. Density functional calculations
UR - http://www.scopus.com/inward/record.url?scp=29144452531&partnerID=8YFLogxK
U2 - 10.1016/j.ssc.2005.11.009
DO - 10.1016/j.ssc.2005.11.009
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AN - SCOPUS:29144452531
SN - 0038-1098
VL - 137
SP - 129
EP - 131
JO - Solid State Communications
JF - Solid State Communications
IS - 3
ER -