"

Cookies ussage consent

Our site saves small pieces of text information (cookies) on your device in order to deliver better content and for statistical purposes. You can disable the usage of cookies by changing the settings of your browser. By browsing our site without changing the browser settings you grant us permission to store that information on your device.

I agree, do not show this message again.

Density-functional study of the elastic properties of titanium nitride layers♣

V. ANTONOV1,* , I. IORDANOVA2

Affiliation

  1. Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences, 72 Tzarigradsko Chaussee Blvd., 1784 Sofia, Bulgaria
  2. Department of Solid State Physics and Microelectronics, Faculty of Physics, University of Sofia, 5 blvd. J. Bouchier, 1164 Sofia, Bulgaria

Abstract

Because of their high hardness and strength and a competitive combination of physical and chemical properties, TiN films on different substrates are widely used in a large number of applications. This is why the development of knowledge about their structure and properties is of a great importance. In the present study first principles calculations, based on density functional theory (DFT) with norm-conserving pseudo potentials and a plane-wave wavefunctions base set, were performed to evaluate the elastic properties and their anisotropy in TiN films. The simulations were realised using two exchange-correlation functionals in the form of the local density approximation (LDA) and the generalized gradient approximation (GGA). The used pseudopotentials were generated by the schemes of Hartwigsen-Goedecker-Hutter and Troullier-Martins. The Young’s modulus of the TiN films was calculated in the three crystallographic directions <100>, <110> and <111>. For this purpose, the stress response to strain perturbation in a relaxed structure was used. The obtained results were compared with the bulk values for titanium nitride..

Keywords

Thin films, elastic constants, titanium nitride, density functional theory.

Submitted at: Nov. 5, 2008
Accepted at: Oct. 3, 2009

Citation

V. ANTONOV, I. IORDANOVA, Density-functional study of the elastic properties of titanium nitride layers♣, Journal of Optoelectronics and Advanced Materials Vol. 11, Iss. 10, pp. 1475-1478 (2009)