Ab initio study of some fundamental physical properties of the cubic inverse-perovskite Mn3ZnC and Mn3GeC

Structural, elastic, electronic and magnetic properties of Mn3ZnC and Mn3GeC are investigated via ab initio calculations. Total energy calculations show that the ferromagnetic state is energetically more stable than the non-magnetic state at equilibrium volume. No found imaginary phonon frequency in the whole Brillouin zone for the two compounds supports their dynamical stability. The elastic parameters are predicted. The electrical conductivity is assured by the Mn-d electrons. The total moment comes principally from the transition metal Mn in both compounds. The magnetic moment of the Mn atom decrease considerably when the Zn atom is substituted by the Ge one. (C) 2012 Elsevier B.V. All rights reserved.