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Register a new userAb initio core-level shifts in metallic alloys
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Added by
Vincenzo Fiorentini
Publication date
1996
fields
Physics
and research's language is
English
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Core-level shifts and core-hole screening effects in alloy formation are studied ``ab initio by constrained-density-functional total-energy calculations. For our case study, the ordered intermetallic alloy MgAu, final-state effects are essential to account for the experimental Mg 1s shift, while they are negligible for Au 4f. We explain the differences in the screening by analyzing the calculated charge density response to the core hole perturbation.
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