title: Crystallographic, electronic, and magnetic studies of zeta(2)-GaM (M = Cr, Mn or Fe): trends in itinerant magnetism.
abstract: This study of the crystal structure, electronic structure, and magnetic properties of the zeta(2)-GaM (M = Cr, Mn or Fe) alloys is motivated by the recent reinvestigation of the crystallographic Al(8)Cr(5) structure type of zeta(2)-GaMn. The isostructural compounds zeta(2)-GaFe and zeta(2)-GaCr have been refined using X-ray powder diffraction as well as neutron powder diffraction for zeta(2)-GaFe. Their structures have been refined using the space group Rm, with cell parameters a = 12.625(8) A and c = 7.785(10) A for zeta(2)-GaCr and a = 12.4368(11) A and c = 7.7642(10) A for zeta(2)-GaFe. Band structure calculations using the self-consistent, spin-polarized TB-LMTO method were performed to understand their electronic structure and magnetic properties. Band calculations show that from GaCr to GaFe the magnetic interactions change from weakly antiferromagnetic coupling to ferromagnetic coupling. Magnetic measurements confirm ferromagnetism for GaFe and show a weak paramagnetic response for GaCr.
authors.affiliation: Department of Chemistry, Iowa State University, Ames, Iowa 50011-3111, USA.
authors.forename: Olivier
authors.initials: O
authors.lastname: Gourdon
authors.forename: Sergey L
authors.initials: SL
authors.lastname: Bud'ko
authors.forename: Darrick
authors.initials: D
authors.lastname: Williams
authors.forename: Gordon J
authors.initials: GJ
authors.lastname: Miller