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Calculation of thermodynamic, electronic, and optical properties of monoclinic Mg[sub 2]NiH[sub 4].
- Source :
-
Journal of Applied Physics . 4/15/2002, Vol. 91 Issue 8, p4879. 7p. 2 Diagrams, 4 Charts, 4 Graphs. - Publication Year :
- 2002
-
Abstract
- Ab initio total-energy density functional theory is used to investigate the low temperature (LT) monoclinic form of Mg[sub 2]NiH[sub 4]. The calculated minimum energy geometry of LT Mg[sub 2]NiH[sub 4] is close to that determined from neutron diffraction data, and the NiH[sub 4] complex is close to a regular tetrahedron. The enthalpies of the phase change to high temperature (HT) pseudo-cubic Mg[sub 2]NiH[sub 4] and of hydrogen absorption by Mg[sub 2]Ni are calculated and compared with experimental values. LT Mg[sub 2]NiH[sub 4] is found to be a semiconductor with an indirect band gap of 1.4 eV. The optical dielectric function of LT Mg[sub 2]NiH[sub 4] differs somewhat from that of the HT phase. A calculated thin film transmittance spectrum is consistent with an experimental spectrum. © 2002 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Subjects :
- *MAGNESIUM-nickel alloys
*DENSITY functionals
Subjects
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 91
- Issue :
- 8
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 6416326
- Full Text :
- https://doi.org/10.1063/1.1454206