Dielectric response of Fe2O3 crystals and thin films

Ruth A. Lunt, Adam J. Jackson, Aron Walsh

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We report the static (ε0) and high frequency (ε) dielectric constants of haematite (α -Fe 2O3) as calculated using density functional perturbation theory. The values for bulk iron oxide are ε011 = 26.41; ε033 = 17.84; ε 11 = 7.87 and ε33 = 7.57. The effective static dielectric screening of porous thin-films is predicted in aqueous solutions, using effective medium theory, to range between 33 and 44 depending on the crystal packing density. The large spread in literature values (12-120) can only be explained through surface and micro-structuring effects. These results will be important for interpreting and modelling the materials behaviour, particularly in electrochemical and photoelectrochemical cells.

Original languageEnglish
Pages (from-to)67-69
Number of pages3
JournalChemical Physics Letters
StatePublished - 2013

Bibliographical note

Funding Information:
We acknowledge L.M. Peter for suggesting the problem, useful discussions with F. Marken and K.T. Butler. R.L. was funded by a Royal Society Summer Studentship, while A.J.J. is funded by EPSRC (Grant No. EP/G03768X/1 ). Access to the HECToR supercomputer was facilitated through membership of the HPC Materials Chemistry Consortium, which is funded by EPSRC (Grant No. EP/F067496 ).


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