Magnetic moment collapse induced by high-pressure in semi-borides TM2B (TM = Fe, Co). A first-principles study

The high-pressure effects are investigated on the structure, magnetic phase transition, and anisotropic elastic properties of the 3d transition-metal semi-borides TM2B (TM = Fe, Co) by using the generalized gradient approximation (GGA) within the framework of density functional theory (DFT). At equilibrium spin polarization, calculations show that the Fe2B and Co2B compounds are ferromagnetic (FM). In the applied pressure range from 0 to 90 GPa, the magnetic moment of Fe2B and Co2B slowly decreases and then abruptly drops to zero at 85 GPa, indicating a state transition from the ferromagnetic to the nonmagnetic (NM) state (a first-order quantum phase transition). The collapse of the magnetic moment is accompanied by an abrupt change in the lattice parameters and elastic constants. In addition to this phenomenon, the density of states (DOS), and anisotropic elastic properties are presented at 0 GPa and at the critical transition pressure. Furthermore, I have plotted the three-dimensional (3D) surfaces and planar contours for the Young and bulk moduli of the compounds at several crystallographic planes, ((100) and (001)) to reveal their elastic anisotropy. On the basis of anisotropic elastic properties, I have predicted the easy and hard axes of magnetization for the TM2B compounds.