The first principle method within the framework of density functional theory is employed in order to explore the ground state structure along with electronic, elastic, and thermodynamic properties of double perovskites A₂MgWO₆ (A = Ca, Sr). Crystal structure optimization reveals nonmagnetic phase as stable state. The computed ground state parameters are consistent with the earlier results. Structural stability is further confirmed through computation of cohesive energy and elastic constants, where we have demonstrated the influence of cation size on various elastic constants. Band profile suggests indirect semiconducting behavior along Γ-X symmetric points for both perovskites. The contribution of different bands is explored through calculation of total and partial density of states. Effects of temperature and pressure on thermodynamic properties are predicted via the quasi-harmonic Debye model to convey the thermodynamic stability of oxides.

为了研究双钙钛矿A ₂ MgWO ₆（A = Ca，Sr）的基态结构以及电子，弹性和热力学性质，采用了密度泛函理论框架内的第一种原理方法。晶体结构的优化揭示了非磁性相为稳定状态。计算出的基态参数与先前的结果一致。通过计算内聚能和弹性常数进一步确认了结构稳定性，我们已经证明了阳离子大小对各种弹性常数的影响。能带分布表明沿着Γ - X的间接半导体行为钙钛矿的对称点。通过计算状态的总密度和部分密度来探索不同频带的贡献。通过准谐波德拜模型预测温度和压力对热力学性质的影响，以传达氧化物的热力学稳定性。