• Electronic structure and bonding in NaLi, LiMg and LiAl alloys: a MS Xα SCF approach

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      https://www.ias.ac.in/article/fulltext/pram/030/03/0233-0237

    • Keywords

       

      Multiple scattering Xα self consistent field; bonding; alloys; electronic structure

    • Abstract

       

      A MS Xα SCF method has been initiated to calculate the charge distribution, bonding properties and the density of states in NaLi, LiMg and LiAl alloys. No ionicity is seen in NaLi but a high covalency of different degree is detected in all the three alloys. The ionizations potentials calculated are 5.05, 5.5 and 5.58 eV respectively. Comparison with other calculations and experiments is found to be in fair agreement.

    • Author Affiliations

       

      P K Khowash1 2

      1. Department of Physics, Indian Institute of Technology, Kanpur - 208 016, India
      2. Department of Physics and Astronomy, Northwestern University, Evanston, IL - 60201, USA
    • Dates

       
  • Pramana – Journal of Physics | News

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      Posted on July 25, 2019

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