DOI: 10.1063/1.1454206. Calculation of thermodynamic, electronic, and optical properties of monoclinic Mg2NiH4

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

10.1063/1.1454206

Crossref journal-article

AIP Publishing

Journal of Applied Physics (317)

Abstract

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.

Bibliography

Myers, W. R., Wang, L.-W., Richardson, T. J., & Rubin, M. D. (2002). Calculation of thermodynamic, electronic, and optical properties of monoclinic Mg2NiH4. Journal of Applied Physics, 91(8), 4879â4885.

Authors 4

W. R. Myers (first)
L-W. Wang (additional)
T. J. Richardson (additional)
M. D. Rubin (additional)

References 32 Referenced 61

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:27 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 12:53 a.m.)
Indexed	1 day, 4 hours ago (Sept. 3, 2025, 6:37 a.m.)
Issued	23 years, 4 months ago (April 15, 2002)
Published	23 years, 4 months ago (April 15, 2002)
Published Print	23 years, 4 months ago (April 15, 2002)

Funders 0

None

BibTeX

@article{Myers_2002, title={Calculation of thermodynamic, electronic, and optical properties of monoclinic Mg2NiH4}, volume={91}, ISSN={1089-7550}, url={http://dx.doi.org/10.1063/1.1454206}, DOI={10.1063/1.1454206}, number={8}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Myers, W. R. and Wang, L-W. and Richardson, T. J. and Rubin, M. D.}, year={2002}, month=apr, pages={4879–4885} }

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