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

Abstract

Structure and magnetic properties of YFe₁₀Mo₂ and YFe₁₀Mo₂N 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\ esults 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 _Loc), Fermi-contact hyperfine fields (H_FC) and isomer shifts (IS) are reported.