• Electronic structure and activation energy of hydrogen in NEG alloy using nonlinear response theory

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    • Keywords

       

      Electronic structure; activation energy; residual resistivity; self energy

    • Abstract

       

      Electronic structure of hydrogen in NEG alloy [Zr0.70V0.246Fe0.054] is calculated by using nonlinear response theory [Kohn and Sham,Phys. Rev.A140,1133 (1965)]. The configurational energy is calculated by assuming the ideal hcp structure for NEG alloy. The calculated configurational energy predicts that hydrogen prefers octahedral (0)-site in NEG alloy.s-Type shallow bound state of energy -1.580 x 10-5 Ryd. suggests that hydrogen does not form NEG hydride and it stays as a free ion in NEG alloy. This conclusion confirms the prediction of Tripathiet al.

    • Author Affiliations

       

      N Singh1 2 D K Avasthi1 2 A Tripathi1 2

      1. Department of Physics, M D University, Rohtak - 124001, India
      2. Nuclear Science Centre, Aruna Asaf Ali Marg, Post Box 10502, New Delhi - 110067, India
    • Dates

       
  • Pramana – Journal of Physics | News

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