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

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Published: Jul 21, 2022
Keywords:
First principle, Transition Metallic-oxide, Density functional theory, Elastic Properties, Electronic properties.

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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

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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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