Abstract
The phonon spectrum for Ni2MnGa in the cubic L21 structure has been calculated by using density functional theory. Several vibrational anomalies have been found at particular wave vectors, which are related to experimentally observed phase transformations leading to different modulated structures. The cubic L21 structure has been found to be unstable at zero temperature with respect to a particular rearrangement of the atoms which can be related to the TA2 phonon mode. The dispersion of optical phonons of the Ni atoms lies in a relatively low energy window, which leads to a hybridization with acoustic phonons emphasizing the role of a strong electron–phonon coupling in Ni2MnGa.
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