论文标题
立方钙钛矿氧化物的物理特性$ srxo_3 \;（x = sc，\; ge，\; si）$的理论研究
Theoretical investigation of the physical properties of cubic perovskite oxides $SrXO_3 \;(X =Sc,\; Ge,\; Si)$
论文作者
论文摘要
立方钙钛矿氧化物$ SRXO_3 \的各种物理特性（电子，光学和热电）; （x = sc，\; ge，\; si）$通过在Wien2k代码中使用密度函数理论（DFT）进行研究。该代码基于不同的近似值，例如广义梯度近似GGA，PBESOL，LDA，WC和修改的Becke-Johnson Exchange势（MBJ，NMBJ和UMBJ）。结构特性和优化是使用PBESOL功能计算的，PBESOL功能显示出与实验性效果非常吻合的显着结果。通过使用NMBJ近似，详细分析了电子，热电和光学等物理特性的结果。获得的结果呈现出$ srsio_3 $，$ srgeo_3 $和$ SRSCO_3 $的金属行为的开头差距。在可见光范围内观察到了平均透射率约为94美元至$ 97 \％$。随着温度的增加，电导率的增加证实了使用Bolztrap套件的热搅动对载体浓度的影响。最后，制作了声子分散，并证明$ x = \; GE $和$ SI $，该结构相对稳定，而$ SRSCO_3 $动态不稳定。这些结果证明了这些材料在许多应用中可以利用这些材料的能力，并为传感器的光电制造制造。
Various physical properties (electronic, optical and thermoelectric) of cubic perovskite oxides $SrXO_3\; (X=Sc,\; Ge,\; Si)$ are investigated by using the density functional theory (DFT) within Wien2k code. This code is based on different approximations such as generalized gradient approximation GGA, PBEsol, LDA, WC and the modified Becke-Johnson exchange potentials (mBJ, nmBJ and unmBJ). Structural properties and the optimization have been calculated using PBEsol functional which showed a significant results that are in good agreement with the experimental ones. The results for physical properties such as electronic, thermoelectric and optical are analyzed in detail by using the nmBJ approximation. The obtained results present an opening gap for $SrSiO_3$, $SrGeO_3$ and a metallic behavior for $SrScO_3$. An average of transmittance which is about $94\%$ to $97\%$ was observed in the range of visible light. The increase of electrical conductivity with temperature confirms the effect of thermal agitation on the concentration of charges carriers using BolzTrap Package. Lastly a phonon dispersion was made and show that for $X=\; Ge$ and $Si$, the structure is relatively stable while $SrScO_3$ is dynamically unstable. These results prove the ability that these materials can be exploited in many applications and manufacturing of optoelectronics for Sensors.
