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Effect of Sr - Transition Metal Substitution on Electronic and Mechanical Properties of Mg2Si: A DFT Study

A. S. Olayinkaa, O. E. Odeyemib and T. C. Olayinkac

 a Department of Physics, Edo State University, Uzairue, Edo State, Nigeria.

b Department of SLT, Federal College of Animal Health and Production Technology, Ibadan, Nigeria.

c Department of Mathematical & Physical Sciences, Samuel Adegboyega University, Ogwa, Nigeria.


Corresponding Author: A. S. Olayinka

 Email: akinola.olayinka@edouniversity.edu.ng

Doi: https://doi.org/10.47011/14.3.8

Cited by : Jordan J. Phys., 14 (3) (2021) 255-265


Received on: 02/07/2020;                                                 Accepted on: 6/10/2020

 Abstract: Recently, magnesium alloys have attracted scientific interest due to their technological importance in thermoelectric, piezoelectric, photo-voltaic and infrared photonics applications. The electronic and elastic properties of MgXSi (X = Mg, Sr) compounds were investigated in this work, using the density functional theory (DFT) with pseudo-potential plane-waves (PPW) approach as implemented in Quantum Espresso code. The results of the elastic constants of Mg2Si are in agreement with the previous theoretical results and favourably compared with experimental data. The electronic band structures of these semiconductors were calculated to give narrow indirect and direct band gaps of Mg2Si and MgSrSi, respectively. Our results show that the two compounds are mechanically stable. The Pugh’s ratio, B/G, indicated that Mg2Si and MgSrSi are brittle and ductile in nature. The estimated anisotropy parameter, A, shows that Mg2Si has a higher degree of elastic isotropy in comparison to MgSrSi. Three-dimensional (3D) projection of Young’s modulus and area modulus of the compounds was presented.

Keywords: Electronic structure, Elastic constants, Mechanical properties, Mg2Si, MgSrSi.

PACS: 31.15.A-, 62.20.F-, 71.55.-i, 71.20.Be.



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