Electronic structure and the site preference of manganese in Fe3Si alloy

Magnetic Properties of DO3-Type Alloys Based on Fe3Si and Fe3Al

“…In such situation the impurities with fewer number of electrons than iron should prefer to occupy B-sites. This preference was also found in a number of theoretical papers, including the latest ones [7][8][9][10][11]. Unfortunately, there are experimental facts that contradict such a simple picture.…”

Theoretical prediction of ferrimagnetism in Mn2FeB, Mn2CoB and Mn2NiB

“…Luo et al [21] found that the energy difference between the Hg 2 CuTi-type and L2 1 -type structures for Mn 2 NiSb is 0. 26 [16] also performed total energy calculations for these compounds and found that Hg 2 CuTi-type structure is more favourable than L2 1 -type one. For experimental lattice constant, the energy difference between these two structures is estimated as about 0.42 eV for Mn 2 CoSb and 0.44 eV for Mn 2 NiGa.…”

Complex magnetic behavior and high spin polarization in Fe3−xMnxSi alloys

“…3,18,19,38 For Fe 2 MnSi, the calculated value is 3μ B , while the experiment gives M 0 ≈ 1.5μ B and M extr ≈ 2.3μ B .…”

“…At this point the (experimentally found) Curie temperature is about 370 K. A half metallic behavior of ordered Fe 2 MnSi was also found in previous calculations. 3,18,19,38 This is a rare occasion in which a continuous change of a material parameter-here the Mn concentration-results in a continuous change of the spin polarization over such an extended range. Assuming that this effect is present in experiment, it could be efficiently used to compare to each other various experimental methods of probing the spin polarization (such as spin-polarized photoemission spectroscopy, positron annihilation, Andreev reflection, or tunneling magnetoresistance).…”