The effects of magnetic moment collapse under high pressure, on physical properties in mono-borides TMB (TM = Mn, Fe): a first-principles

Abstract

ABSTRACTIn this paper, spin polarization and pressure effects on the structure, magnetic and anisotropic elastic properties of the 3d transition-metal mono-borides TMB (TM = Mn, Fe) have been investigated by using generalized gradient approximation within the framework of density functional theory. It seems that manganese in MnB carries a higher magnetic moment (1.83 μB) than iron in FeB (1.12 μB). Applied pressure ranges from 0 to 150 GPa, these ferromagnetic compounds show at a certain pressure (143 GPa for MnB and 77 GPa for FeB) a pronounced abrupt collapse of the magnetic moment (first-order quantum phase transitions). Furthermore, elastic properties, including bulk, shear and Young moduli as well as the Poisson ratio are obtained by Voigt–Reuss–Hill approximation. By the elastic stability criteria, it is predicted that MnB and FeB are stable up to the selected pressures. In both cases, mechanical anisotropies are discussed by calculating different anisotropic indexes and factors. The three-dimensional surfaces and planar contours of Young, and bulk moduli of compounds are plotted, at several crystallographic planes ((100), (010) and (001)) to reveal their elastic anisotropy.