Electronic structure and activation energy of hydrogen in NEG alloy using nonlinear response theory
N Singh D K Avasthi A Tripathi
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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.
N Singh1 2 D K Avasthi1 2 A Tripathi1 2
Volume 97, 2023
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