Hydrogen movement in cubic Mg2NiH4

G. N. García; J. P. Abriata; J. O. Sofo

Hydrogen movement in cubic Mg₂NiH₄

G. N. García, J. P. Abriata, J. O. Sofo

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Article number	064306
Pages (from-to)	643061-643069
Number of pages	9
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	65
Issue number	6
State	Published - Feb 1 2002

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

Cite this

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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.",

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AU - García, G. N.

AU - Abriata, J. P.

AU - Sofo, J. O.

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N2 - 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.

AB - 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.

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ER -

Hydrogen movement in cubic Mg₂NiH₄

Abstract

All Science Journal Classification (ASJC) codes

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