The structural, electronic and phonon properties of the MgScGa compound were investigated by density functional theory using the generalized gradient approximation. Some basic structural properties of this compound, 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 and total density of states graphs for the MgScGa compound. Electronic band structure calculations showed that MgScGa compound has a semiconductor structure. Phonon spectra were calculated using a linear response method within the framework of the total predicted state density, density functional perturbation theory for the MgScGa compound. A factor group analysis has been performed in order to get the decomposition of whole representation of Γ of MgScGa compound into irreducible representation. For investigation of optic properties; real and imaginary components of complex dielectric function, reflectivity (R), refractive index (n), extinction coefficients (k), energy-loss functions for volume (L_V) and surface (L_S), the effective number of valence electrons per unit cell (N_eff) were calculated. Elastic properties are revealed by calculating the elastic stiffness constants, Bulk, Shear and Young modulus, Poisson Ratio, Flexibility Coefficient and Zener anisotropy constant.

使用广义梯度近似，通过密度泛函理论研究了 MgScGa 化合物的结构、电子和声子特性。已经研究了该化合物的一些基本结构特性，例如块体模块的晶格常数、体积模量和压力导数。通过计算和分析 MgScGa 化合物的电子能带结构和总态密度图来研究电子特性。电子能带结构计算表明MgScGa化合物具有半导体结构。在 MgScGa 化合物的总预测状态密度、密度泛函微扰理论的框架内，使用线性响应方法计算声子光谱。为了将MgScGa化合物的Γ的整体表示分解为不可约表示，已经进行了因子组分析。用于研究光学特性；复介电函数的实部和虚部、反射率 (R)、折射率 (n)、消光系数 (k)、体积的能量损失函数 (L)_V ) 和表面 (L _S )，计算每个晶胞的有效价电子数 (N _eff )。通过计算弹性刚度常数、体积、剪切和杨氏模量、泊松比、柔韧性系数和齐纳各向异性常数来揭示弹性特性。