Ab initio study of piezomagnetic effect in Mn-antiperovskites

The magnetocaloric and magnetoelastic coupling that often occur together in magnetically frustrated materials have a great potential for practical applications ranging from magnetic refrigeration to data processing and storage. Negative thermal expansion (NTE) close to the Néel temperature and a large magnetovolume effect have been measured recently in Mn₃NiN using temperature dependent neutron powder diffraction [J. Appl. Phys. 114, 123902 (2013)]. This theoretical work comprises a comparative study of the piezomagnetic effect in three closely related Mn₃XN (X = Ni, Sn, In) antiperovskites, based on the foundations of a recent DFT model [Phys. Rev. B 88, 024417 (2013)] of anisotropic thermal expansions and large magnetoelastic coupling. It relies on the framework of the projector augmented-wave (PAW) method as implemented in the VASP code.