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

Felser-Wenz, Claudia; Hohlneicher, Georg; Andersen, O. K.; Jepsen, O.

doi:10.1002/bbpc.19920961112

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

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

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

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.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0018-5FBD-2

Abstract

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.