Newly Synthesized Ti<sub>5</sub>Al<sub>2</sub>C<sub>3</sub>: Electronic and Optical Properties by First-principles Method

Authors

  • M. S. Ali Physics Department, Rajshahi University, Rajshahi
  • A. K. M. A. Islam Physics Department, Rajshahi University, Rajshahi
  • M. A. Hossain Physics Department, Mawlana Bhashani Science and Technology University, Tangail

DOI:

https://doi.org/10.3329/jsr.v4i3.9891

Keywords:

Ti5Al2C3, First-principles, Electronic structure, Optical properties

Abstract

A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band structure and optical properties are reported for the first time. It is seen that Ti 3d electrons mainly contribute to the DOS at the Fermi level, and should be involved in the conduction properties. The parameters of optical properties (dielectric functions, absorption spectrum, conductivity, energy-loss spectrum and reflectivity) for Ti5Al2C3 are calculated and discussed. The material has a large positive static dielectric constant of 130 which indicates it to be a good dielectric material. Further the reflectivity of Ti5Al2C3 is high in the infrared-visible-UV region up to ~ 9.7 eV showing promise as a good coating material to avoid solar heating.

© 2012 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.

doi: http://dx.doi.org/10.3329/jsr.v4i3.9891 J. Sci. Res. 4 (3), 569-575 (2012)

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Published

2012-08-28

How to Cite

Ali, M. S., Islam, A. K. M. A., & Hossain, M. A. (2012). Newly Synthesized Ti<sub>5</sub>Al<sub>2</sub>C<sub>3</sub>: Electronic and Optical Properties by First-principles Method. Journal of Scientific Research, 4(3), 569–575. https://doi.org/10.3329/jsr.v4i3.9891

Issue

Vol. 4 No. 3 (2012)

Section

Section A: Physical and Mathematical Sciences

License

© Journal of Scientific Research

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