Rached Ahmed Azzouz, Ouadha Ismail, Husain Mudasser, Rached Habib, Rekab-Djabri Hamza, Bentouaf Ali, Hadji Tariq, Sfina Nourreddine, Albawali Hind, Tirth Vineet, Amin Mohammed A, Rahman Nasir
Magnetic Materials Laboratory, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel-Abbes Algeria
Department of Physics, University of Lakki Marwat 28420 Lakki Marwat Khyber Pukhtunkhwa Pakistan
RSC Adv. 2023 Jan 31;13(7):4138-4149. doi: 10.1039/d2ra07727b.
Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating. This work represents a numerical simulation of YBO compounds through the first-principles approach. The electronic and magnetic properties are investigated employing the general gradient approximation (GGA) coupled to the integration of the Hubbard U-term which is the GGA + U. The Ti and Fe-based YBO perovskite compounds are found to be actively promising within the ferromagnetic configuration and their lattice parameters are consistent with the previous studies. The calculations of formation energy signify that the compounds YBO are stable thermodynamically. The electronic properties are computed and evaluated by the band structure and density of states for both compounds and the results depict that these materials are ferromagnetic half-metallic. Mechanically these compounds are stable, ductile, anisotropic, and hard to scratch. The thermal properties are evaluated for YBO (B = Ti and Fe) compounds up to a temperature range of 2000 K. This work can open new opportunities for further exploration in this field.
正交晶系氧化物钙钛矿化合物是用于光电子学和热障涂层应用的非常有前途的材料。这项工作通过第一性原理方法对YBO化合物进行了数值模拟。采用广义梯度近似（GGA）并结合哈伯德U项积分（即GGA + U）来研究其电子和磁性性质。发现基于Ti和Fe的YBO钙钛矿化合物在铁磁构型中具有积极的前景，并且它们的晶格参数与先前的研究一致。形成能的计算表明YBO化合物在热力学上是稳定的。通过能带结构和态密度对这两种化合物的电子性质进行了计算和评估，结果表明这些材料是铁磁半金属。在力学上，这些化合物是稳定的、有延展性的、各向异性的且难以刮擦。对YBO（B = Ti和Fe）化合物在高达2000 K的温度范围内的热性质进行了评估。这项工作可以为该领域的进一步探索开辟新的机会。
