A first-principles investigation of the magnetic, structural and dynamical properties of Ni2MnGa
This is a theoretical investigation of the magnetic, structural and dynamical properties of the ferromagnetic Heusler compound Ni-Mn-Ga. Its physical properties have been studied by means of the Density Functional Theory. The challenge of this work is to explain in terms of the electronic structure and phonon spectra the entire variety of different crystal structures of Ni-Mn-Ga and their stability. It was shown that this crystal exibits anomalies both in the electronic structure and the phonons. Important for Ni-Mn-Ga features include modulation shuffling of the structure, phonon softening, phonon acoustic-optical coupling, electron-phonon coupling and the charge transfer. A combination of these properties allowed to draw a solid physical view on the nature of the Heusler alloys and the alloy Ni-Mn-Ga.