First-principles study of multifunctional Mn2B3 materials with high hardness and ferromagnetism.

ABSTRACT

Transition metal boride TM2B3 is widely studied in the field of physics and materials science. However, Mn2B3 has not been found in Mn-B systems so far. Mn2B3 undergoes phase transitions from Cmcm (0-28 GPa) to C2/m (28-80 GPa) and finally to C2/c (80-200 GPa) under pressure. Among these stable phases, Cmcm- and C2/m-Mn2B3s comprise six-membered boron rings and C2/c-Mn2B3 has wavy boron chains. They all have good mechanical properties and can become potential multifunctional materials. The strong B-B covalent bonding is mainly responsible for the structural stability and hardness. Comparison of the hardness of the five TM2B3s with different bonding strengths of TM-B and B-B bonds reveals a nonlinear change in the hardness. According to the Stoner model, these structures possess ferromagnetism, and the corresponding magnetic moments are almost the same as those of GGA and GGA + U (U = 3.9 eV, J = 1 eV).