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Materials 2017, 10(3), 273;

Strain Effect on Electronic Structure and Work Function in α-Fe2O3 Films

Institute of Condensed Matter Physics, Linyi University, Linyi 276000, China
Corrosion and Protection Center, Key Laboratory for Environmental Fracture (MOE), University of Science and Technology Beijing, Beijing 100083, China
Authors to whom correspondence should be addressed.
Academic Editor: Alex A. Volinsky
Received: 14 January 2017 / Revised: 4 March 2017 / Accepted: 6 March 2017 / Published: 9 March 2017
(This article belongs to the Special Issue Stress Corrosion Cracking in Materials)
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We investigate the electronic structure and work function modulation of α-Fe2O3 films by strain based on the density functional method. We find that the band gap of clean α-Fe2O3 films is a function of the strain and is influenced significantly by the element termination on the surface. The px and py orbitals keep close to Fermi level and account for a pronounced narrowing band gap under compressive strain, while unoccupied dz2 orbitals from conduction band minimum draw nearer to Fermi level and are responsible for the pronounced narrowing band gap under tensile strain. The spin polarized surface state, arising from localized dangling-bond states, is insensitive to strain, while the bulk band, especially for pz orbital, arising from extended Bloch states, is very sensitive to strain, which plays an important role for work function decreasing (increasing) under compressive (tensile) strain in Fe termination films. In particular, the work function in O terminated films is insensitive to strain because pz orbitals are less sensitive to strain than that of Fe termination films. Our findings confirm that the strain is an effective means to manipulate electronic structures and corrosion potential. View Full-Text
Keywords: α-Fe2O3 films; strain; band gap; work function; corrosion potential α-Fe2O3 films; strain; band gap; work function; corrosion potential

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Chen, L.; Shi, C.; Li, X.; Mi, Z.; Wang, D.; Liu, H.; Qiao, L. Strain Effect on Electronic Structure and Work Function in α-Fe2O3 Films. Materials 2017, 10, 273.

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