Crystallographic and electronic structure of CuXFe4-XN

In the present work, the electronic and the crystallographic structures of y'-CuxFr4 N-x Perovskite nitrides have been determined. Mechanical alloying has been used to obtain these nitrides, meanwhile fully ordered y'-CuFe3N single phase could not be obtained except up to approximate to 12 at% Cu (y '-Cu0.6Fe3,4N). The measured lattice parameter tr = 0.378 nm is near the we ll known y'-Fe4N nitride (a = 0.377 nm). Order phenomena during thermal agi ng have been established and discussed on the basis of Mossbauer results. S elf-consistent LMTO calculations were performed for y'-CuFe3N fully ordered compound. The calculated magnetic moment was calculated to be 6.18 /(B) pe r unit cell. Also theoretically determined results were compared with Mossb auer data (extrapolated for the ideal cast) in terms of isomer shift and ma gnetic hyperfine field. (C) 2001 Elsevier Science B.V. All rights reserved.