In present study, calcium (Ca) is used as a dopant to explore the optical properties of cubic SrTiO₃ through first principles calculation. To execute the calculations, GGA and ultra-soft pseudo potential were used. The minimal impact of impurity inclusion was studied. Thus only two atoms of Ca were doped at Sr sites in intrinsic SrTiO₃. The purpose of this work was to determine the impact of Ca inclusion due to modification in electronic properties. Due to the emergence of new states the band gap was reduced from 1.821eV to 1.783eV. The appearance of new states was observed in density of states graphs. The s-state of Ca played a vigorous role in alteration of system's overall behavior. This impact was directly affecting the optical response of the system and a red shift was observed as the absorption edge shifted towards lower energy region. Refractive index was reduced from 7.3 to 3.6, thus making it more transparent. Other calculated optical properties are complex dielectric function, absorption, energy lose function, reflectivity and extinction coefficient. Calcium doping surely affects the electronic property of SrTiO₃ which changes the optical response of the said material. Thus Ca doped SrTiO₃ is a valuable addition in optoelectronic materials.

在本研究中，钙（Ca）被用作掺杂剂，通过第一性原理计算来探索立方SrTiO ₃的光学性质。为了执行计算，使用了GGA和超软伪电位。研究了杂质夹杂的最小影响。因此，在本征SrTiO _3的Sr位上只掺杂了两个Ca原子。这项工作的目的是确定由于电子性能的改变而引起的Ca夹杂物的影响。由于新状态的出现，带隙从1.821eV减小到1.783eV。在状态密度图中观察到了新状态的出现。Ca的s状态在系统整体行为的改变中起着积极的作用。这种影响直接影响系统的光学响应，并且在吸收边缘移向较低能量区域时观察到红移。折射率从7.3降低到3.6，从而使其更加透明。其他计算出的光学性质是复介电函数，吸收，能量损失函数，反射率和消光系数。钙掺杂必定会影响SrTiO ₃的电子性能这改变了所述材料的光学响应。因此，Ca掺杂的SrTiO ₃是光电子材料中的一种有价值的添加剂。