Electronic and magnetic structures of the rare-earth compounds R₂Fe₁₇N_ξ

Authors

Sitaram Jaswal, University of NebraskaFollow
W.B. Yelon, University of Nebraska - Lincoln
George C. Hadjipanayis, University of Nebraska-LincolnFollow
Y.Z. Wang, University of Nebraska - Lincoln
David J. Sellmyer, University of Nebraska-LincolnFollow

Date of this Version

7-29-1991

Comments

Published by American Physical Society. Phys. Rev. Lett. 67, 644 (1991). http://prl.aps.org. Copyright © 1991 American Physical Society. Permission to use.

Abstract

Structural and magnetic properties of the rare-earth compounds R₂Fe₁₇N_ξ have been studied with neutron-diffraction measurements and self-consistent spin-polarized electronic-structure calculations. The diffraction results indicate for the Nd compound that N goes into two sites in two or more phases of varying fractional N occupations. For the Y compound N occupies only one site. Electronic-structure calculations for Y₂Fe₁₇ and Y₂Fe₁₇N₃ give excellent results for site-dependent Fe moments, and, with spin-fluctuation theory, explain the large change in the Curie temperature on nitrogenation.