Electronic and magnetic properties and their response to pressure in Ni2MnB

The electronic structure and magnetic properties of Ni2MnB upon pressure up to 20 GPa have been studied by using the density functional theory (DFT) method. The results indicate that ferromagnetic ordered Ni2MnB in L21 structure is more stable than the nonmagnetic one. The magnetic moments of Ni and Mn atoms as well as the total magnetic moment of Ni2MnB are found to decrease weakly with increasing pressure. The pressure derivative of the total magnetic moment is −3.07×10−3 GPa−1. The equilibrium bulk modulus and its derivative from the Murnaghan equation of state (EOS) are B0=247.7 GPa, B′=4.98.