Ali Md Lokman, Khan Mithun, Al Asad Md Abdullah, Rahaman Md Zahidur
Department of Physics, Pabna University of Science and Technology, Pabna, 6600, Bangladesh.
Department of Electrical and Electronic Engineering, Bangabandhu Sheikh Mujibur Rahman Science and Technology, Gopalganj, Bangladesh.
Heliyon. 2023 Jul 29;9(8):e18816. doi: 10.1016/j.heliyon.2023.e18816. eCollection 2023 Aug.
Recently synthesized industrially significant perovskites ( are subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This study explores various physical features, including structural, optical, thermodynamic, elastic, mechanical, and electronic properties. There is a strong correlation between the optimized structure parameters and the existing experimental data, which demonstrates the reliability of our DFT-based computations. The band structure and density of states (TDOS and PDOS) analysis revealed that all the studied perovskites are direct band gap semiconductors, and has the smallest band gap (2.092 eV). We also discussed the mechanical and cell stability using the Born stability criterion and formation energy, respectively. The mechanical and dynamic stability of each phase is confirmed by the analysis of the elastic constants. According to the computed values of Pugh's and Poisson's ratios as well as Cauchy's pressure, all of the studied compounds are ductile in nature. The study of density of states, total charge density, and Mulliken atomic populations reveal that all the compounds have complex bonding with both ionic and covalent properties. Finally, utilizing the elastic constant data, the Debye temperatures of , , and have been determined as 82.90 K, 100.00 K, and 80.70 K, respectively. The analysis of thermodynamics (relatively low values of both and ) as well as optical properties indicate that all the investigated materials have the potential to serve as thermal barrier coating (TBC) materials.
最近合成的具有工业意义的钙钛矿受到使用CASTEP代码的密度泛函理论（DFT）研究。本研究探索了各种物理特性，包括结构、光学、热力学、弹性、机械和电子性质。优化后的结构参数与现有的实验数据之间存在很强的相关性，这证明了我们基于DFT计算的可靠性。能带结构和态密度（TDOS和PDOS）分析表明，所有研究的钙钛矿都是直接带隙半导体，并且具有最小的带隙（2.092 eV）。我们还分别使用玻恩稳定性准则和形成能讨论了机械稳定性和电池稳定性。通过弹性常数分析证实了各相的机械稳定性和动态稳定性。根据计算得到的普氏比、泊松比以及柯西压力值，所有研究的化合物在本质上都是延性的。对态密度、总电荷密度和穆利肯原子布居的研究表明，所有化合物都具有兼具离子和共价性质的复杂键合。最后，利用弹性常数数据，确定了、和的德拜温度分别为82.90 K、100.00 K和80.70 K。热力学分析（和的值都相对较低）以及光学性质表明，所有研究的材料都有潜力用作热障涂层（TBC）材料。
