Investigation of strain effect on electronic, chemical bonding, magnetic and phonon properties of ScNiBi: A DFT study

Amreen Bano, N. K. Gaur

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In this paper, we have investigated the electronic band structure, magnetic state, chemical bonding and phonon properties of intermetallic compound ScNiBi (SNB) under the effect of strain using first-principles calculations. Our results showed that at 0%strain, SNB appears to be semiconducting with 0.22 eVenergy gap. As the amount of strain increases over the system, the energy gap disappears and metallic character with ionic bonding appears. Covalent bonding at 0%lattice strain is observed between Bi-6p and Ni-3dz2 orbitals with small contribution of Sc-3d states, with increasing strain, this bonding becomes ionic as SNB becomes a metal. From density of states (DoS), similar occupancy of energy states in the same energy range is observed in both spin channels, i.e. spin up and spin down. Hence, no spin polarization is found. From magnetic susceptibility as a function of temperature, we conclude that magnetic state of SNB is paramagnetic. Also, from phonon dispersion curves, we find that with increasing lattice strain, the frequency gap between acoustic phonon branches and optical phonon branches reduced and instability with negative frequencies at Λ are observed.

Original languageEnglish
Article number046502
JournalMaterials Research Express
Issue number4
StatePublished - Apr 2018
Externally publishedYes

Bibliographical note

Funding Information:
One of the authors AB highly acknowledge University Grants Commission (UGC), Delhi for the financial support through UGC-Maulana Azad National Fellowship.

Publisher Copyright:
© 2018 IOP Publishing Ltd.


  • DFT study
  • chemical bonding
  • electronic structure
  • magnetic susceptibility
  • phonons


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