Hydrogen movement in cubic Mg2NiH4

G. N. García, J. P. Abriata, Jorge Osvaldo Sofo

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8 Scopus citations

Abstract

The motion of hydrogen atoms in Mg2NiH4 is studied based on ab initio total-energy calculations using the full potential linearized augmented plane-wave method. We calculate the jump frequency for two kind of rotations of the NiH4 complex through classical rate theory. The obtained jump frequencies are 4 × 1013e-1.29eV/kT S-1 and 3 × 1O13e-0.67eV/kT s-1 for in-plane and out-of-plane rotations, respectively. These values agree well with experimental data as concluded from solving the equation for the linewidth within the Bloembergen-Purcell-Pound theory of nuclear magnetic resonance.

Original languageEnglish (US)
Article number064306
Pages (from-to)643061-643069
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number6
StatePublished - Feb 1 2002

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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