Calculation of the electronic and structural properties of cubic (formula presented)

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

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Abstract

The electronic, structural, and stability properties of the cubic hydride (Formula presented) are analyzed based on ab initio total-energy calculations. We evaluate the electronic band structures, density of states, charge-density distributions, and bond character for different hydrogen configurations. The hydrogen distribution that minimizes the total energy corresponds to a tetrahedrally distorted square-planar coordination of the nickel atoms with a Ni-H bond length of 1.548 Å, in good agreement with neutron-diffraction experimental data. The evaluation of the relative stabilities of (Formula presented) and other hypothetical compounds of composition (Formula presented) agree with the observation that essentially stoichiometric (Formula presented) is the only phase present in the equilibrium phase diagram of the Mg-Ni-H system.

Original languageEnglish (US)
Pages (from-to)11746-11754
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume59
Issue number18
DOIs
StatePublished - 1999

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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