Magnetocrystalline anisotropy of interstitially and substitutionally Sn-doped MnBi for high temperature permanent magnet applications

First-principles calculations were performed to calculate the electronic structures of low temperature phase (LTP) MnBi (Mn50Bi50) and substitutionally and interstitially Sn-doped MnBi [Mn50Bi25Sn25, (Mn0.5Bi0.5)66.7Sn33.3]. Brillouin function predicts the temperature dependence of saturation magnetization M(T). Sn substitution for Bi in MnBi (Mn50Bi25Sn25) changes the magnetocrystalline anisotropy constant (Ku) from −0.202 MJ/m3 (the in-plane magnetization) for LTP MnBi to 1.711 MJ/m3 (the out-of-plane magnetization). In comparison, the Ku remains negative but slightly decreases to −0.043 MJ/m3 when Sn is interstitially doped in MnBi [(Mn0.5Bi0.5)66.7Sn33.3]. The Curie temperature (TC) decreases from 716 K for LTP Mn50Bi50 to 445 K for Mn50Bi25Sn25 and 285 K for (Mn0.5Bi0.5)66.7Sn33.3. Mn50Bi25Sn25 has a lower magnetic moment of 5.034 μB/f.u. but a higher saturation magnetization of 64.2 emu/g than (Mn0.5Bi0.5)66.7Sn33.3 with a magnetic moment of 6.609 μB/f.u. and a saturation magnetization of 48.2 emu/g because the weight and volume of the substitutionally Sn-doped MnBi are smaller than the interstitially Sn-doped MnBi. The low Curie temperature and magnetization for Sn-doped MnBi are attributed to the high concentration of Sn. Thus, future study needs to focus on low Sn-concentrated MnBi.