Hydrogen movement in cubic (formula presented)

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

Research output: Contribution to journalArticlepeer-review


The motion of hydrogen atoms in (formula presented) 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 (formula presented) complex through classical rate theory. The obtained jump frequencies are (formula presented) and (formula presented) 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)
Pages (from-to)1-9
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number6
StatePublished - Jan 1 2002

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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