Electronic structure and activation energy of hydrogen in NEG alloy using nonlinear response theory |
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| Authors: | N. Singh D. K. Avasthi A. Tripathi |
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| Affiliation: | (1) Department of Physics, M D University, 124001 Rohtak, India;(2) Nuclear Science Centre, Aruna Asaf Ali Marg, Post Box 10502, 110067 New Delhi, India |
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| 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. |
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| Keywords: | Electronic structure activation energy residual resistivity self energy |
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