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Journal of Nanomaterials
Volume 2017 (2017), Article ID 2404378, 9 pages
Research Article

Ab Initio Study of Electronic Transport in Cubic-HfO2 Grain Boundaries

1Dipartimento di Scienze e Metodi dell’Ingegneria, Università di Modena e Reggio Emilia, Via Amendola 2 Padiglione Morselli, 42122 Reggio Emilia, Italy
2CNR-Istituto di Nanoscienze-S3, Via Campi 213/A, 41125 Modena, Italy
3Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, 75005 Paris, France
4CNRS, UMR 7616, Laboratoire de Chimie Théorique, 75005 Paris, France
5Laboratoire de Chimie Physique-Matière et Rayonnement, Sorbonne Universités, UPMC Univ Paris 06, UMR 7614, 75005 Paris, France
6CNRS, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, 75005 Paris, France

Correspondence should be addressed to Elena Degoli

Received 18 March 2017; Accepted 25 May 2017; Published 5 July 2017

Academic Editor: Mohamed Bououdina

Copyright © 2017 Elena Degoli et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


In polycrystalline materials the grain boundaries (GBs) are particularly important as they can act as a sink for atom defects and impurities, which may drive structural transformation of the materials and consequently modify their properties. Characterising the structure and properties of GBs is critical for understanding and controlling material property. Here, we investigated how GBs can modify the structural, electronic, and transport properties of the polycrystalline material . In general, grain boundaries are considered to be detrimental to the physical stability and electronic transport in . Anyway, studying by first principles the two most stable and common types of GBs, the tilt and the twist, we found substantial differences on the impact they have on the material properties. In fact, while tilt defects create channels of different sizes and shapes in hafnia along which the electronic transport is stronger in relation to leakage current through GBs, twist defects create a sort of amorphous structure that tends to resemble the bulk and which is independent of the number of rotated planes/atoms.