Pressure-induced structural and magnetic phase transition in ferromagnetic CrTe

Abstract

Self-consistent electronic structure calculations were carried out for ferromagnetic CrTe in NiAs and MnP structure by means of tight-binding linear muffin–tin orbital method. The relative stabilities of the high-pressure phases were studied by means of total energy curves. From the curves it can be clearly seen that NiAs-type CrTe is the stable phase in agreement with the experimental observation. Under pressure, a crystallographic transition from NiAs- to MnP-type occurs around 11.3 GPa. In addition, a magnetic transition from ferromagnetic to non-magnetic state is predicted around 45.3 GPa. The band structure and density of states are plotted for the ferromagnetic (NiAs- and MnP-type structures) and non-magnetic states. The basic ground state properties such as the equilibrium lattice constant, bulk modulus are calculated and compared with the available literature. The possible reason for the structural phase transition is also discussed.