A Study of Epitaxial Films of Bcc Nickel on FE{001} with leed Intensity analysis and Total Energy Band Calculations

• DOI: 10.1557/proc-83-21
• Publication Date: 2011-03-06T10:40:48Z
• Authors: P. M. Marcus; V. L. Moruzzi; Z. Q. Wang; Y. S. Li; F. Jona
• Keywords: 0103 physical sciences; 01 natural sciences

ABSTRACTAnalysis of LEED intensities of thin films of Ni grown epitaxially on bcc Fe{001} establishes that the structure is bcc up to six layers, but with a contraction of 5% of the first layer spacing and expansion of 5% of the second layer spacing. At thicknesses above six layers there is a gradual change to a new surface and bulk structure with increasing disorder. Spin-polarized total-energy band calculations show that the bcc Ni film is stretched 1.4% from its equilibrium value and thereby changed from nonmagnetic to ferromagnetic. The calculated results on stable and metastable phases of Fe, Co, Ni and Cu show that the equilibrium lattice parameters and differences in binding energies favor mutual epitaxy for any bcc or fcc pair. There are six pairs in which a possible metastable phase is grown epitaxially on a stable substrate.