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• W2065362005 abstract "First principles self-consistent band structure calculations using the augmented spherical wave method were used to calculate (i) the average and local magnetic moments in Y2Fe14B, Y2Co14B and in binary Y-Fe and Y-Co compounds, (ii) 57Fe-hyperfine parameters for Y2Fe14B and (iii) the A02 crystal field parameters for R2Fe14B compounds (R = rare earth ). The effects of volume changes and of TM-B (TM = transition metal: Fe, Co) interactions on the magnetization are discussed. The calculated isomer shifts and quadrupole splittings for Y2Fe14B are in good agreement with experimental data, but the calculated hyperfine fields are systematically slightly too small. The crystal field parameters A02 for the two R sites in R2Fe14B and related compounds have been calculated from the aspherical charge density of the valence electrons of the R atoms themselves. The results are in good agreement with experiment. We propose a simple model, based on Miedema's “macroscopic atom” model for cohesion in metals, from which trends in the magnetocrystalline anisotropy can be understood qualitatively." @default.
• W2065362005 created "2016-06-24" @default.
• W2065362005 creator A5072172184 @default.
• W2065362005 date "1991-09-01" @default.
• W2065362005 modified "2023-10-09" @default.
• W2065362005 title "First principles band structure calculations for rare earth-transition metal compounds: magnetization, hyperfine parameters and magnetocrystalline anistropy" @default.
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• W2065362005 doi "https://doi.org/10.1016/0304-8853(91)90047-e" @default.
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