Influence of pressure on the stability of the magnetically ordered states in alloys of the system Mn2−xFexAs0.5P0.5

Abstract

The phase diagram of the system Mn2−xFexAs0.5P0.5 under pressure is investigated experimentally and theoretically. It is found that the spontaneous and magnetic-field-induced low-temperature phase in the region 0.5⩽x<0.8 does not suffer significant changes under hydrostatic pressure up to 2kbar. Based on ab initio calculations of the electronic structure of the alloys Mn1.5Fe0.5As0.5P0.5, it is established that the degree of filling of the 3d electron band changes upon ferromagnetic polarization and compression of the crystal lattice. A model is proposed by which one can take into account the main features of the antiferromagnetic and canted ferromagnetic structures. The parameters of the model are the degree of filling of the d band, the nonmagnetic electronic density of states, and the intra-atomic exchange integral. Their values are estimated directly from the data of the first-principles electronic structure calculations. It is shown in the framework of the model that the stability of the magnetic characteristics of the canted ferromagnetic structure with respect to pressure is due to an increase of the number of electrons in the magnetically active band upon a decrease of the unit cell volume.