An ab initio model of electron transport in hematite (α-Fe2O3) basal planes

Kevin M. Rosso, Dayle M A Smith, Michel Dupuis

Research output: Contribution to journalArticle

195 Citations (Scopus)

Abstract

Ab initio calculations predominantly on molecular clusters were used to compute the principal quantities pertaining to the transport of electrons in the hermatite bulk. Among other quantities, the electronic coupling matrix element and the reorganization energy were directly calculated. Thus, the findings were used to diagnose adiabatic versus nonadiabatic behavior, to predict the electron hopping activation energy and electron mobility, and to scrutinize the applicability of the small-polaron model to electron transport in hematite basal planes. Particular attention was paid to relationships between different methods of calculating the internal reorganization energy.

Original languageEnglish
Pages (from-to)6455-6466
Number of pages12
JournalJournal of Chemical Physics
Volume118
Issue number14
DOIs
Publication statusPublished - Apr 8 2003

Fingerprint

hematite
Gene Conversion
Electrons
Electron mobility
electrons
molecular clusters
Activation energy
internal energy
electron mobility
activation energy
matrices
electronics
Electron Transport
ferric oxide
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

An ab initio model of electron transport in hematite (α-Fe2O3) basal planes. / Rosso, Kevin M.; Smith, Dayle M A; Dupuis, Michel.

In: Journal of Chemical Physics, Vol. 118, No. 14, 08.04.2003, p. 6455-6466.

Research output: Contribution to journalArticle

Rosso, Kevin M. ; Smith, Dayle M A ; Dupuis, Michel. / An ab initio model of electron transport in hematite (α-Fe2O3) basal planes. In: Journal of Chemical Physics. 2003 ; Vol. 118, No. 14. pp. 6455-6466.
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