Anisotropy of Ti2AlN dielectric response investigated by ab initio calculations and electron energy-loss spectroscopy

Vincent Mauchamp, Gilles Hug, Matthieu Bugnet, Thierry Cabioc’h, and Michel Jaouen
Phys. Rev. B 81, 035109 – Published 14 January 2010

Abstract

This study aims at understanding the anisotropy of the electronic properties of Ti2AlN at the nanometer scale. The dielectric response of Ti2AlN single grains was recorded in a transmission electron microscope for the [100] and [001] orientations using high-resolution electron energy-loss spectroscopy. The experimental results are interpreted using ab initio calculations based on the density functional theory. The two components of Ti2AlN dielectric tensor, corresponding to the response within the basal planes of the hexagonal structure and along its c axis were computed within the random phase approximation. The results, in good agreement with experiments, show strong anisotropy. Local field effects (LFE), induced by the electronic density inhomogeneities, strongly modify the loss function along the [001] direction, which is dominated by a plasmon, a behavior very similar to the one obtained for pure metals. The dielectric response within the basal plane of the hexagonal structure, more complex, exhibits a plasmonlike behavior together with an interband transition. This interband transition is identified as being characteristic of the N-Ti bonds within the [Ti6N] octahedra. This study emphasizes the importance of LFE in the response of Ti2AlN to an electromagnetic perturbation.

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  • Received 5 October 2009

DOI:https://doi.org/10.1103/PhysRevB.81.035109

©2010 American Physical Society

Authors & Affiliations

Vincent Mauchamp1,*, Gilles Hug2, Matthieu Bugnet1, Thierry Cabioc’h1, and Michel Jaouen1

  • 1Laboratoire de Physique des Matériaux (PHYMAT), CNRS, UMR 6630, SP2MI-Boulevard 3, Téléport 2-BP 30179, 86962 Futuroscope Chasseneuil Cedex, France
  • 2Laboratoire d’Etudes des Microstructures, CNRS-ONERA, Boîte Postale 72, 92322 Châtillon Cedex, France

  • *vincent.mauchamp@univ-poitiers.fr

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Vol. 81, Iss. 3 — 15 January 2010

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