Table of Contents
International Journal of Metals
Volume 2013 (2013), Article ID 743652, 10 pages
Research Article

First Principles Study of Electronic Structure and Magnetic Properties of TMH (TM = Cr, Mn, Fe, Co)

1Kamaraj College, Tuticorin, Tamilnadu 628003, India
2Department of Physics, N.M.S.S. Vellaichamy Nadar College, Madurai, Tamilnadu 625019, India
3SRM University, Chennai, Tamilnadu 600030, India

Received 31 March 2013; Accepted 18 June 2013

Academic Editor: Dong B. Lee

Copyright © 2013 S. Kanagaprabha 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.


First principles calculations are performed using a tight-binding linear muffin-tin orbital (TB-LMTO) method with local density approximation (LDA) and atomic sphere approximation (ASA) to understand the electronic properties of transition metal hydrides (TMH) (TM = Cr, Mn, Fe, Co). The structural property, electronic structure, and magnetic properties are investigated. A pressure induced structural phase transition from cubic to hexagonal phase is predicted at the pressures of 50 GPa for CrH and 23 GPa for CoH. Also, magnetic phase transition is observed in FeH and CoH at the pressures of 10 GPa and 180 GPa, respectively.