Table of Contents
Physics Research International
Volume 2011, Article ID 536183, 7 pages
http://dx.doi.org/10.1155/2011/536183
Research Article

First Principles Computations of Second-Order Elastic Constants (SOEC) and Equations of State of Rutile TiO2

Electrical Engineering Department, Michigan Technological University, 1400 Townsend Drive, Houghton, MI 49931, USA

Received 9 April 2011; Revised 20 June 2011; Accepted 21 June 2011

Academic Editor: Ravindra R. Pandey

Copyright © 2011 Ghous Narejo and Warren F. Perger. 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.

Abstract

First principles computations of second-order elastic constants (SOECs) and bulk moduli (B) are carried out by ELASTCON and equation of state (EOS) programs. Computational results of lattice parameters, elastic constants, and bulk moduli are obtained with a wide variety of potentials and a limited combination of basis sets and are compared with computational and experimental results by other researchers in the field. DFT hybrid potentials provided the best comparison with the experiment.