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Schottky barriers at transition-metal/SrTiO3(001) interfaces

 
: Mrovec, M.; Albina, J.-M.; Meyer, B.; Elsässer, C.

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Preprint urn:nbn:de:0011-n-969880 (413 KByte PDF)
MD5 Fingerprint: de89b41df59bca0f3de34573ad4ecdba
Created on: 5.3.2011


Physical Review. B 78 (2009), No.24, Art. 245121, 18 pp.
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
English
Journal Article, Electronic Publication
Fraunhofer IWM ()
Ab initio calculation; density functional theory; interface states; metal-insulator boundary; pseudopotential method; Schottky barrier; strontium compounds

Abstract
Schottky barrier heights were calculated for a series of interfaces between transition metals and strontium titanate with the first-principles mixed-basis pseudopotential method based on density-functional theory. The process of interface formation was analyzed in a step-by-step procedure that enables one to distinguish between structural and electronic contributions influencing the Schottky barrier height. This decomposition yields not only detailed information about the most relevant quantities that determine the band lineup at the interface but also provides means to validate fundamental assumptions of phenomenological theories, which estimate the Schottky barrier height from few characteristic material parameters

: http://publica.fraunhofer.de/documents/N-96988.html