Analysis of Structural, Electronic and Mechanical Properties of Compounds from First Principle Approach

Authors

  • F. Ayedun Department of Physics, National Open University of Nigeria, Abuja
  • M. K. Bamgbose Department of Physics, Lagos State University, Ojo, Nigeria
  • G. T. Solola Department of Physics, Augustine University Ilara, Epe, Nigeria
  • P. O. Adebambo Department of Physics, Federal University of Agriculture, P.M.B.2240 Abeokuta, Nigeria
  • R. O. Agbaoye Applied Science Department, Federal College of Dental Technology and Therapy Enugu, Enugu State, Nigeria
  • A. C. Agbogu Department of Physics, University of Nigeria, Nsukka, Enugu, Nigeria
  • T. O. Lawal Department of Physics, University of Ilorin, Ilorin, Kwara State, Nigeria
  • M. T. Kolo Department of Physics, Federal University of Technology, Minna, Niger State, Nigeria

Keywords:

First principle, Transition Metallic-oxide, Density functional theory, Elastic Properties, Electronic properties.

Abstract

In this work, the elastic constants of the second-order rutile compounds were investigated using the first- principle methods. From here, we obtained the effects of Cr atoms on SnO2 which enhanced increase in an isotropic bulk modulus, shear modulus, sound velocities as well as Debye temperature . The direct energy band gaps of compounds decreased with the addition of Cr atom from x = 0 to 1. However, the energy band gap computation showed decrease in an indirect gap from x = 0.25 to 0.75 and increase at x = 1 as the molar fraction of chromium atom added varied. The calculated Poisson’s ratio revealed mechanical stability and ductility of compounds. This study analysed the computed pressure with Birch-Murnagan expression at x = 0(413.0GPa), x = 0.25(577.1GPa), x = 0.50(663.2GPa), x = 0.75 (907.7GPa) and x = 1.00(660.1GPa).

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Published

2022-07-21

How to Cite

Ayedun, F., Bamgbose, M. K., Solola, G. T., Adebambo, P. O., Agbaoye, R. O., Agbogu, A. C., Lawal, T. O., & Kolo, M. T. (2022). Analysis of Structural, Electronic and Mechanical Properties of Compounds from First Principle Approach. Journal of Science and Information Technology, 17(1), 59–71. Retrieved from http://journals.tasued.edu.ng/index.php/josit/article/view/53

Issue

Vol. 17 No. 1 (2022)

Section

Articles