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.
Volume 95, 2021
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