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Investigation of Sub-Shell Occupation in Some Ba Compounds by LMTO-ASA Calculations

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Zitation

Felser-Wenz, C., Hohlneicher, G., Andersen, O. K., & Jepsen, O. (1992). Investigation of Sub-Shell Occupation in Some Ba Compounds by LMTO-ASA Calculations. Berichte der Bunsen-Gesellschaft für Physikalische Chemie, 96(11), 1580-1585. doi:10.1002/bbpc.19920961112.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0018-5FBD-2
Zusammenfassung
Ba compounds behave very unusual in XPS-studies as they exhibit only small and often negative binding energy shifts. Four different explanations have been given for these observation. To provide a more quantitative basis for these different models and to shed new light on the unusual behaviour of Ba compounds, we calculated total and 1-projected densities of states for Ba metal and three Ba compounds. All four explanations given up to now are not in qualitative agreement with the obtained results. A different possible explanation is discussed.