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.
|Number of pages
|Physical Review B - Condensed Matter and Materials Physics
|Published - Feb 1 2002
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics