The structure of an Fe monolayer on the Ni (111) surface. A density-functional study using the generalized gradient approximation |
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Authors: | O Diéguez RC Longo LJ Gallego |
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Institution: | a Departamento de Física de la Materia Condensada, Facultad de Física, Universidad de Santiago de Compostela, E-15782 Santiago de Compostela, Spain b Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, Piscataway, NJ 08854-8019, USA c Departamento de Física Teórica, Atómica y Óptica, Facultad de Ciencias, Universidad de Valladolid, E-47011 Valladolid, Spain |
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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. |
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Keywords: | 68:43 BC 68 55 JK 71 15 MB |
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