Magnetic and Structural Properties of Real Metal Layer Interfaces

Sauer, Ch.

doi:10.1007/978-1-4899-1763-8_2

Cited by 1 publication

(1 citation statement)

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“…The linear relationship between the magnetic hyperfine field (B hf ) and the magnetic moment (μ B ) in bulk has been found for many years 37 . The proportionality constant of this relationship of some iron compounds (12.9 T/μ B for Fe 75 Si 15 B 10 38 , 189.3 T/μ B for RuFeSi 0.5 39 , 9.5 T/μ B for Fe 3 Sn 2 40 ) has been reported.…”

Section: Resultsmentioning

confidence: 99%

Mössbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation

Liu

Zhao

Meng

et al. 2016

Sci Rep

110

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The Mössbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe2C, ζ-Fe2C, χ-Fe5C2, h-Fe7C3, θ-Fe3C, o-Fe7C3, γ'-Fe4C, γ''-Fe4C, and α'-Fe16C2) is predicted utilizing the all electron full-potential linearized augmented plane wave (FLAPW) approach across various functionals from LDA to GGA (PBE, PBEsol, and GGA + U) to meta-GGA to hybrid functionals. To validate the predicted MES from different functionals, the single-phase χ-Fe5C2 and θ-Fe3C are synthesized in experiment and their experimental MES under different temperature (from 13 K to 298 K) are determined. The result indicates that the GGA functional (especially, the PBEsol) shows remarkable success on the prediction of Mössbauer spectroscopy of α-Fe, χ-Fe5C2 and θ-Fe3C with delocalized d electrons. From the reliable simulations, we propose a linear relationship between Bhf and μB with a slope of 12.81 T/μB for iron carbide systems and that the proportionality constant may vary from structure to structure.

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Section: Resultsmentioning

confidence: 99%