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    • First-principles computations of Y$_x$Ga$_{1−x}$As-ternary alloys: a study on structural, electronic, optical and elastic properties

      S TOUAM R BELGHIT R MAHDJOUBI Y MEGDOUD H MERADJI MUHAMMAD SHEHRYAR KHAN R AHMED R KHENATA S GHEMID D P RAI Y AL-DOURI

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      In this work, the first-principles computational study on the structural, elastic, electronic and optical propertiesof Y$_x$Ga$_{1−x}$As as a function of yttrium concentration ($x$) is presented. The computations are performed using the fullpotential linearized augmented plane wave plus local orbital method designed within density functional theory. Firstly,we performed our calculations on the most stable phases, NaCl and zinc blende, then their transition pressure for eachconcentration is determined and analysed. Our computed results for the zero yttrium concentration are found consistentwith the available experimental measurements as well as with theoretical predictions. Moreover, the dependencies of theseparameters upon yttrium concentration ($x$) were found to be non-linear.We also report computed results on electronic-bandstructure, electronic energy band gap results and density of states. A systematic study on optical properties to analyse itsoptoelectronic character and elastic properties is presented.

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