Click here to view fulltext PDF

Permanent link:
https://www.ias.ac.in/article/fulltext/boms/039/06/1581-1591

Bi-alkali antimondies; elastic constants; electronic band structure; optical properties.

The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na$_2$KSb, Na$_2$RbSb, Na$_2$CsSb, K$_2$RbSb, K$_2$CsSb and Rb$_2$CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical properties of these compounds. The calculated structural parameters are found in good agreement with the available experimental and theoretical results. All the compounds are mechanically stable. The compounds Na$_2$KSb, K$_2$RbSb, K$_2$CsSb and Rb$_2$CsSb have direct bandgaps, in which chemical bonding among the cations and anions is mainly ionic. Furthermore, the optical properties of these compounds are described in detail in terms of the dielectric function, refractive index, reflectivity, optical conductivity and absorption coefficient.

G MURTAZA¹ MAZHAR ULLAH¹ NAEEM ULLAH² MALIKA RANI³ M MUZAMMIL¹ R KHENATA⁴ SHAHID M RAMAY⁵ UMAIR KHAN⁶

1. Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar 25000, Pakistan
2. Department of Physics, G. D. C. Darra Adam Khel, F. R. Kohat, KPK 26000, Pakistan
3. Department of Physics, The Women University Multan, Multan 60000, Pakistan
4. LPQ3M Laboratory, Faculty of Science and Technology, University of Mascara, Mascara 29000, Algeria
5. Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
6. Department of Physics, Hazara University, Mansehra, KPK 21300, Pakistan

Published

15 October 2016

Manuscript received

7 September 2015

Accepted

11 April 2016