Structural and Magnetic Properties of Mn2Ge: a First Principle Study

We have investigated the structural and magnetic properties of Mn2Ge, using the projector augmented wave (PAW) method within the generalized gradient approximation (GGA). We have observed that the crystal symmetry for Mn2Ge is more likely to be tetragonal like Cu2Sb, rather than the hexagonal symmetry of Ni2In. Different magnetic ordering is assumed for Mn2Ge, based on that the electronic structure calculations are performed for Mn2Ge with antiferromagnetic (AFM), ferrimagnetic (FIM) spin ordering. In the most favorable ground state of Mn2Ge, nearest Mn (I) and Mn (II) are coupled ferromagnetically. The magnetic moments on the Mn(I) and Mn(II) are found to be varying based on their magnetic ordering. When ordering is ferromagnetic between Mn(I) and Mn(II), the magnetic moment on Mn(I) is large and in all other cases Mn(II) has larger magnetic moment. Easy flipping of spins has been observed.