Bulk Electronic Structure of Ni2MnGa studied by Density Functional Theory and Hard X-ray Photoelectron Spectroscopy

Abstract

A combined study employing density functional theory (DFT) using the experimentally determined modulated structures and bulk-sensitive hard x-ray photoelectron spectroscopy on single-crystalline Ni$_2$MnGa is presented in this work. For the aforementioned modulated structures, all of the characteristic features in the experimental valence band (VB) are in excellent agreement with the theoretical VB calculated from DFT, evincing that it is the true representation of Ni$_2$MnGa in the martensite phase. We establish the existence of a charge density wave (CDW) state in the martensite phase from the shape of the VB near $E_F$ that shows a transfer of spectral weight in excellent agreement with DFT. Furthermore, presence of a pseudogap is established by fitting the near $E_F$ region with a power law function predicted theoretically for the CDW phase. Thus, the present work emphasizes that the atomic modulation plays an important role in hosting the CDW phase in bulk stoichiometric Ni$_2$MnGa.