Calculation of thermodynamic, electronic, and optical properties of monoclinic Mg2NiH4

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Ab initio total-energy density functional theory is used to investigate the low temperature (LT) monoclinic form of Mg2NiH4. The calculated minimum energy geometry of LT Mg2NiH4 is close to that determined from neutron diffraction data, and the NiH4 complex is close to a regular tetrahedron. The enthalpies of the phase change to high temperature (HT) pseudo-cubic Mg2NiH4 and of hydrogen absorption by Mg2Ni are calculated and compared with experimental values. LT Mg2NiH4 is found to be a semiconductor with an indirect band gap of 1.4 eV. The optical dielectric function of LT Mg2NiH4 differs somewhat from that of the HT ... continued below

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Myers, W.R.; Richardson, T.J.; Rubin, M.D. & Wang, L-W. October 1, 2001.

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Ab initio total-energy density functional theory is used to investigate the low temperature (LT) monoclinic form of Mg2NiH4. The calculated minimum energy geometry of LT Mg2NiH4 is close to that determined from neutron diffraction data, and the NiH4 complex is close to a regular tetrahedron. The enthalpies of the phase change to high temperature (HT) pseudo-cubic Mg2NiH4 and of hydrogen absorption by Mg2Ni are calculated and compared with experimental values. LT Mg2NiH4 is found to be a semiconductor with an indirect band gap of 1.4 eV. The optical dielectric function of LT Mg2NiH4 differs somewhat from that of the HT phase. A calculated thin film transmittance spectrum is consistent with an experimental spectrum.

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  • Journal Name: Journal of Applied Physics; Journal Volume: 91; Journal Issue: 8; Other Information: Journal Publication Date: 15 April 2002

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  • Report No.: LBNL--47519
  • Report No.: OM-441
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 793743
  • Archival Resource Key: ark:/67531/metadc741766

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Office of Scientific & Technical Information Technical Reports

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  • October 1, 2001

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  • Oct. 19, 2015, 7:39 p.m.

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  • April 4, 2016, 6:35 p.m.

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Myers, W.R.; Richardson, T.J.; Rubin, M.D. & Wang, L-W. Calculation of thermodynamic, electronic, and optical properties of monoclinic Mg2NiH4, article, October 1, 2001; California. (digital.library.unt.edu/ark:/67531/metadc741766/: accessed June 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.