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Electronic Structure and Energetics of LaNi5, α-La2Ni10H and β-La2Ni10H14

  • H. Nakamura (a1), D. Nguyen-Manh (a1) and D. G. Pettifor (a1)

Abstract

The electronic structure and energetics of LaNi5, its hydrogen solution (α-La2Ni10H) and its hydride (β-La2Ni10H14) were investigated by means of the tight-binding linear muffin-tin orbitals method within the atomic sphere approximation (TB-LMTO-ASA). Preferred site occupancy by the absorbed hydrogen atoms was investigated in terms of the charge density of the interstitial sites and the total energy, both of which indicate that the 6m site in the P6/mmm symmetry is the most preferred. A negative heat of formation of La2Ni10H14 was obtained from the total energy calculations.

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Electronic Structure and Energetics of LaNi5, α-La2Ni10H and β-La2Ni10H14

  • H. Nakamura (a1), D. Nguyen-Manh (a1) and D. G. Pettifor (a1)

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