@article {11601,
	title = {Calculation of Thermodynamic, Electronic, and Optical Properties of Monoclinic Mg<sub>2</sub>NiH<sub>4</sub>},
	journal = {Journal of Applied Physics},
	volume = {91},
	number = {8},
	year = {2002},
	month = {04/2002},
	pages = {4879-4885},
	chapter = {4879},
	abstract = {<p><em>Ab initio</em> total-energy density functional theory is used to investigate the low temperature (LT) monoclinic form of Mg<sub>2</sub>NiH<sub>4</sub>. The calculated minimum energy geometry of LT\&nbsp;Mg<sub>2</sub>NiH<sub>4</sub> is close to that determined from neutron diffraction data, and the NiH<sub>4</sub> complex is close to a regular tetrahedron. The enthalpies of the phase change to high temperature (HT) pseudo-cubic\&nbsp;Mg<sub>2</sub>NiH<sub>4</sub> and of hydrogen absorption by Mg<sub>2</sub>Ni are calculated and compared with experimental values. LT\&nbsp;Mg<sub>2</sub>NiH<sub>4</sub> is found to be a semiconductor with an indirect band gap of 1.4 eV. The optical dielectric function of LT Mg<sub>2</sub>NiH<sub>4</sub> differs somewhat from that of the HT phase. A calculated thin film transmittance spectrum is consistent with an experimental spectrum.</p>},
	doi = {10.1063/1.1454206},
	author = {Whittier R. Myers and Lin-Wang Wang and Thomas J. Richardson and Michael D. Rubin}
}
