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Ab initio investigation of surface stress response to charging of transition and noble metals

 
: Albina, J.-M.; Elsässer, C.; Weissmüller, J.; Gumbsch, P.; Umeno, Y.

:

Physical Review. B 85 (2012), Nr.12, Art. 125118, 5 S.
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
Deutsche Forschungsgemeinschaft DFG
GU367/30
Englisch
Zeitschriftenaufsatz
Fraunhofer IWM ()

Abstract
First-principles electronic-structure calculations based on density functional theory with the local density approximation were carried out to investigate the effect of tangential strain on the work function for a set of noble and transition metals. For elements of the same series, the stress-charge coefficients are observed to vary with the d-band occupation. While transition metals elements of the left part of the 4d series (Y to Rh) follow a parabolic behavior, which is dependent on the d-band occupancy, elements of the right part (Pd and Ag) show an s-band occupation dependency. An interpretation of the variation of the stress-charge coefficients in terms of a bonding-antibonding orbital occupation is given.

: http://publica.fraunhofer.de/dokumente/N-206780.html