Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations

F. Körmann, A. Dick, T. Hickel, and J. Neugebauer

Phys. Rev. B 79, 184406 – Published 5 May 2009

Abstract

The pressure dependence of the Curie temperature in bcc iron has been studied employing spin-density-functional theory in combination with the Heisenberg model. We show that the results correctly predict an essential independence of the Curie temperature of bcc iron on the external pressure, in agreement with the experimental findings. This behavior is explained as a result of a competition between the decrease in the local magnetic moments and the increase in the magnetic coupling as function of rising pressure.