A Linear Muffin-Tin Orbital Calculation of Local Electronic and Magnetic Properties of YFe10Mo2 and YFe10Mo2N.

Structure and magnetic properties of YFe 10 Mo 2 and YFe 10 Mo 2 N compounds have been studied with neutron diffraction and self-consistent spin-polarized linear muffin-tin orbital (LMTO) band calculation. The diffraction results indicate that the nitrogen atoms are located at 2b sites with nearly 99% occupancy. The electronic structure calculations give excellent results for site-dependent Fe magnetic moments and hyperfine fields. The interstitial-atom effect on the local magnetic moments and hyperfine fields is explained with magneto-volume effect and chemical bonding effect. The contributions of the magneto-volume effect and the chemical bonding effect of the nitrogen to the magnetic moments (µ L o c ), Fermi-contact hyperfine fields ( H F C ) and isomer shifts ( I S ) are reported.