Transition metal boride TMB is widely studied in the field of physics and materials science. However, MnB has not been found in Mn-B systems so far. MnB undergoes phase transitions from (0-28 GPa) to 2/ (28-80 GPa) and finally to 2/ (80-200 GPa) under pressure. Among these stable phases, - and 2/-MnBs comprise six-membered boron rings and 2/-MnB 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 TMBs 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 + ( = 3.9 eV, = 1 eV).
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