Electronic and magnetic properties and their response to pressure in Ni2MnB

Abstract The electronic structure and magnetic properties of Ni 2 MnB upon pressure up to 20 GPa have been studied by using the density functional theory (DFT) method. The results indicate that ferromagnetic ordered Ni 2 MnB in L2 1 structure is more stable than the nonmagnetic one. The magnetic moments of Ni and Mn atoms as well as the total magnetic moment of Ni 2 MnB 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 B 0 =247.7 GPa, B ′=4.98.