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Bulk electronic structure of Ni2MnGa studied by density functional theory and hard x-ray photoelectron spectroscopy

Joydipto Bhattacharya1,2,*, Pampa Sadhukhan3,*, Shuvam Sarkar3, Vipin Kumar Singh3, Andrei Gloskovskii4, Sudipta Roy Barman1, and Aparna Chakrabarti1,2

  • 1Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094, Maharashtra, India
  • 2Raja Ramanna Centre for Advanced Technology, Indore 452013, Madhya Pradesh, India
  • 3UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore 452001, Madhya Pradesh, India
  • 4Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, D-22607 Hamburg, Germany

  • *These two authors contributed equally to this paper.

Phys. Rev. B 108, L121114 – Published 29 September, 2023

DOI: https://doi.org/10.1103/PhysRevB.108.L121114

Abstract

A combined study employing density functional theory (DFT) using the experimentally determined modulated structures in the martensite phase and bulk-sensitive hard x-ray photoelectron spectroscopy of stoichiometric single-crystalline Ni2MnGa is presented in this paper. The experimental valence band (VB) features closely match the theoretical VB calculated by DFT using generalized gradient approximation for both the martensite and austenite phases. We establish the existence of a charge density wave (CDW) state in the martensite phase from the shape of the VB near the Fermi level (EF). This shows (i) a transfer of spectral weight from the near EF region to the higher binding energy side resulting in a dip-peak structure in the difference spectrum that is in excellent agreement with DFT and (ii) presence of a pseudogap at EF that is portrayed by fitting the near EF region with a power-law function. The present paper emphasizes the electronic origin and the role of the atomic modulation in hosting the CDW state in the martensite phase of stoichiometric Ni2MnGa.

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