Effects of band hybridization on interface magnetism: Ni overlayers on Fe(001)☆
作者： J.I. Lee , S.C. Hong , A.J. Freeman
DOI: 10.1016/0304-8853(92)91508-Q
关键词: Bilayer 、 Monolayer 、 Condensed matter physics 、 Hyperfine structure 、 Magnetism 、 Magnetic moment 、 Atom 、 Bond length 、 Analytical chemistry 、 Materials science 、 Spin (physics)
摘要: Abstract Surface and interface magnetism of metastable bcc Ni monolayer (1Ni/Fe) bilayer (2Ni/Fe) as overlayers on Fe(001) are investigated using the FLAPW band method within local spin density approximation. Total energy calculations show that NiFe bond length (2.39 a.u.) in 1Ni/Fe is less relaxed compared to 2Ni/Fe (2.34 a.u.). The magnetic moment (0.86μ B ) surface atom found be enhanced from those atoms (0.69μ for both) due strong hybridization between d bands Fe Ni. calculated charge densities, single-particle bands, hyperfine fields both presented.
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