THERMOMAGNETIC PROPERTIES OF RARE-EARTH REPLACEMENT CRITICAL MAGNETIC MATERIALS FROM DFT CALCULATION: MnBi AND MnSb
MnBi has gained much attention as a replacement for critical rare earth magnetic material not only due to its strong magnetization and coercive power, but also because of its capability to retain magnetization at elevated temperatures while most other compounds decline. To investigate the origin of this temperature dependence, we have performed a series of first principles electronic structure calculations on the thermomagnetic properties of MnBi and compared it with MnSb , another ferromagnetic material with a strong magnetic energy product, same crystal structure at room temperature and similar Curie temperature. Three structural phases were considered in this study: NiAs -type ( B81 ), MnP -type ( B31 ) and a zincblende-type ( B3 ) structures. Calculated magnetizations demonstrated structural effects on temperature dependent magnetization. For the same NiAs -type structure, MnBi has a monotonic increase in magnetization with increasing temperature while MnSb decreases. In the other two structures, magnetization in MnBi and MnSb are much less sensitive to temperature. Results from this study suggest a structural design rule for the development of new MnBi related materials.