Electronic calculation of Mn3AlN with anti-perovskite structure

The electronic structure, the total energy and elastic properties of the Mn3AlN with anti-peroviskite structure have been calculated at T = 0 K by using the projector augmented-wave (PAW) method within LDA and GGA. The lattice constants, elastic constants, bulk modulus and its pressure derivatives of Mn3AlN are obtained. The Gibbs energies of different magnetic states are estimated by using quasi-harmonic Debye–Grüneisen model. The changes of volume resulted from the magnetic transformation are discussed according to the present calculations. The transformation from ferromagnetic to paramagnetic phase for Mn3AlN happens at 250 K.