The inorganic cubic perovskites RbSr and RbSr have been studied for structural, phonon, elastic, mechanical, electronic and optical properties using first principles calculations based on Density Functional Theory. The structures are optimized and found stable with lattice constants 5.70 Å and 6.00 Å for and respectively. The stability is further validated by formation energy and phonon calculations. The bulk modulus, shear modulus, Young’s modulus, Pugh ratio, Poisson ratio, Cauchy pressure and other parameters are calculated using elastic constants to endorse the mechanical stability. The electronic structure revealed that both under study materials are indirect wide band gap material with band gap of 7.74 eV () and 6.54eV () with TB-mBJ. The density of states are consistent to band structures. The optical parameters such as dielectric constant, refractive index, reflectivity, absorption, optical conductivity and energy loss are calculated in response to incident electromagnetic radiation up to 30eV for their potential use in optoelectronic devices.

中文翻译：

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研究 RbSrX3(X = Cl, Br) 的结构、弹性、机械、电子和光学特性的第一性原理计算

使用基于密度泛函理论的第一原理计算，研究了无机立方钙钛矿 RbSr 和 RbSr 的结构、声子、弹性、机械、电子和光学特性。该结构经过优化，发现其晶格常数稳定，分别为 5.70 Å 和 6.00 Å。通过形成能和声子计算进一步验证了稳定性。使用弹性常数计算体积模量、剪切模量、杨氏模量、普格比、泊松比、柯西压力等参数，以保证机械稳定性。电子结构表明，两种研究材料均为间接宽带隙材料，带隙分别为7.74 eV ()和6.54 eV ()，TB-mBJ。态密度与能带结构一致。介电常数、折射率、反射率、吸收、光导率和能量损失等光学参数是根据高达 30eV 的入射电磁辐射计算的，以了解它们在光电器件中的潜在用途。