Structural, electronic and optical properties of the Half-Heusler MgYGa alloy Via DFT calculations


  • Kamel Hocine University of Relizane
  • G. Youcef University of Relizane
  • B. Nabil National Polytechnic School Oran
  • B. Samir National Polytechnic School Oran
  • M. Ahmed University of Relizane
  • C. Abdelali University of Relizane



MgYGa alloy, structural properties, optical properties, Density Functional.


Ab initio calculation of the structural, electronic and optical properties of half-Heusler MgYGa alloy are reported using the FP-LAPW approach of the Density Functional Theory. Generalized Gradient Approximation was used as the exchange and correlation potential for investigating these properties. Structural properties of MgYGa alloy, such as the lattice constants, bulk modulus and pressure derivative of the bulk module have been studied. Electronic properties were investigated by calculating and analyzing the electronic band structure, partial and total density of states graphs for the MgYGa compound. We have found that MgYGa compound has a metallic character. The investigation of optical properties indicates a great interaction between the compound and the incident light.


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How to Cite

K. Hocine, G. Youcef, B. Nabil, B. Samir, M. Ahmed, and C. Abdelali, “Structural, electronic and optical properties of the Half-Heusler MgYGa alloy Via DFT calculations”, Rev. Mex. Fís., vol. 70, no. 3 May-Jun, pp. 030502 1–, May 2024.