Electronic band structure and optical properties of the cubic, Sc, Y and La hydride systems

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Electronic band structure calculations are used to interpret the optical spectra of the cubic Sc, Y and La hydride systems. Self-consistent band calculations of ScH/sub 2/ and YH/sub 2/ were carried out. The respective joint densities of states are computed and compared to the dielectric functions determined from the optical measurements. Additional calculations were performed in which the Fermi level or band gap energies are rigidly shifted by a small energy increment. These calculations are then used to simulate the derivative structure in thermomodulation spectra and relate the origin of experimental interband features to the calculated energy bands. While good ... continued below

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Pages: 123

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Peterman, D. J. January 1, 1980.

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Description

Electronic band structure calculations are used to interpret the optical spectra of the cubic Sc, Y and La hydride systems. Self-consistent band calculations of ScH/sub 2/ and YH/sub 2/ were carried out. The respective joint densities of states are computed and compared to the dielectric functions determined from the optical measurements. Additional calculations were performed in which the Fermi level or band gap energies are rigidly shifted by a small energy increment. These calculations are then used to simulate the derivative structure in thermomodulation spectra and relate the origin of experimental interband features to the calculated energy bands. While good systematic agreement is obtained for several spectral features, the origin of low-energy interband transitions in YH/sub 2/ cannot be explained by these calculated bands. A lattice-size-dependent premature occupation of octahedral sites by hydrogen atoms in the fcc metal lattice is suggested to account for this discrepancy. Various non-self-consistent calculations are used to examine the effect of such a premature occupation. Measurements of the optical absorptivity of LaH/sub x/ with 1.6 < x < 2.9 are presented which, as expected, indicate a more premature occupation of the octahedral sites in the larger LaH/sub 2/ lattice. These experimental results also suggest that, in contrast to recent calculations, LaH/sub 3/ is a small-band-gap semiconductor.

Physical Description

Pages: 123

Notes

NTIS, PC A06/MF A01.

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  • Other Information: Thesis

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  • Report No.: IS-T-899
  • Grant Number: W-7405-ENG-82
  • DOI: 10.2172/5068113 | External Link
  • Office of Scientific & Technical Information Report Number: 5068113
  • Archival Resource Key: ark:/67531/metadc1055158

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • January 1, 1980

Added to The UNT Digital Library

  • Jan. 22, 2018, 7:23 a.m.

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  • Jan. 25, 2018, 4:25 p.m.

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Peterman, D. J. Electronic band structure and optical properties of the cubic, Sc, Y and La hydride systems, report, January 1, 1980; Iowa. (digital.library.unt.edu/ark:/67531/metadc1055158/: accessed September 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.