Theoretical study of ultraviolet photoemission spectra of transition metal dihydrides
| Autor: | Eugene E. Krasovskii, O.V. Slobodyan |
|---|---|
| Rok vydání: | 1995 |
| Předmět: |
Hydrogen
Renewable Energy Sustainability and the Environment Photoemission spectroscopy Plane wave Analytical chemistry Energy Engineering and Power Technology chemistry.chemical_element Condensed Matter Physics medicine.disease_cause Spectral line Fuel Technology chemistry Transition metal Ab initio quantum chemistry methods medicine Atomic physics Electronic band structure Ultraviolet |
| Zdroj: | International Journal of Hydrogen Energy. 20:361-363 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/0360-3199(94)00067-a |
| Popis: | We present the ab initio calculations of the ultraviolet photoemission spectra (UPS) of the early 3d transition metal dihydrides (TMDs). The calculations are based on the energy band structure calculated by the self-consistent linear augmented plane wave method (LAPW). The spectra for ScH2 and TiH2 are compared with experiment. Significant discrepancies have been found between the theoretical and measured spectra. For ScH2 the disagreement is most pronounced. To reveal the reasons for this, the spectra of the real and imaginary parts of the dielectric function (DF) of ScH2 have also been calculated and compared with experiment. Contrary to the UPS calculations, the DF calculations are in good agreement with experiment. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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