First Principles investigation of structural properties of CaX (X=S, Se, Te)

Authors

  • Agnibha Das Majumdar Department of Physics, Lovely Professional University, Punjab 144411, India
  • Pavas Department of Physics, Lovely Professional University, Punjab 144411, India
  • Neha Munjal Dept. of Physics, Lovely Professional University, Jalandhar, Punjab 144411, India

DOI:

https://doi.org/10.48165/

Keywords:

Chalcogenides, NaCl, CsCl

Abstract

In the present work, the first principle investigation of structural parameters of  calcium chalcogenides in NaCl and CsCl structure using Linear Combination of  Atomic Orbital (LCAO) method have been presented. In structural properties the  lattice constant, bulk modulus and phase transition have been presented. Our results  give the good agreement with previous theoretical and experimental data. 

References

Lavanya Kunduru, S.C.R. Roshan, “FIRST PRINCIPLE STUDIES ON CALCIUM CHALCOGENIDE, CaSe FOR THE DETERMINATION OF STRUCTURAL AND ELECTRONIC PROPERTIES”, IJRET: International Journal of Research in Engineering and Technology, eISSN: 2319-1163 | pISSN: 2321-7308

http://www.vias.org/genchem/inorgcomp_calcium_sulfide.html (Accessed on 16 january, 2019) 3. https://www.americanelements.com/calcium-selenide-1305-84-6 (Accessed on 16 january, 2019) 4. https://www.americanelements.com/calcium-telluride-12013-57-9 (Accessed on 16 january, 2019)

R Dovesi; VR Saunders; C Roetti; ROrlando; CM Zicovich-Wilson; F Pascale; B Civalleri; K Doll; NM Harrison; IJ Bush; Ph D’Arco; M Llunell, CRYSTAL06 User's manual (University of Torino, Torino)2006.

N Munjal; G Sharma; V Vyas; KB. Joshi; BK Sharma, Phil. Mag., 2012; 92(24); 3101. 7. N Munjal; V Sharma; G Sharma; V Vyas; BK Sharma; JE Lowther, Phys. Scr., 2011; 84(3); 035704. 8. www.tcm.phy.cam.ac.uk. (Accessed on 16 january, 2019)

A.M. Hao, X.C. Yang, Z.M. Gao, X. Liu, Y. Zhu and R.P. Liu , “ First principles investigations on structural and elastic properties of CaX (X= S, Se,Te), High Pressure Research 30(2010),310-317. 10. H.Luo, R.G. Greene, K. Ghandehari, T. Li, and A.L. Ruoff, “Structural phase transformations and the equation of state of calcium chalcogenides at high pressure, Phys. Rev. B 50 (1994),pp. 16232- 16237

Z. Charifi, H. Baziz and N. Bouarissa, “High pressure study of structural and electronic propertries of calcium chancogenides, J. Phys. Condens. Matter 17(2005), pp. 4083-4092 . 12. Z.J. Chen, H.Y. Xiao and X.T. Zu, “Structural and electronical properties of CaS crystal: A density functional theory invstigation”,Phys. B 391(2007), pp. 193-198.

R. Khenata, M. Sahnaun, H. baltache, M. Rerat and M. Driz, “Structural, electronic, elastic and high pressure properties of some alkeline-earth chalcogenides: an ab initio study, Phys. B371 (2006), pp. 12-19.

Downloads

Published

2019-06-15

Issue

Vol. 38 No. 1 (2019): Bulletin of Pure and Applied Sciences Physics (Jan-Jul) 2019

Section

Articles

How to Cite

First Principles investigation of structural properties of CaX (X=S, Se, Te) . (2019). Bulletin of Pure and Applied Sciences – Physics, 38(1), 01–05. https://doi.org/10.48165/