Ab Initio Investigation of the Mechanics and Thermodynamics of the Cubic EuAlO3 and GdAlO3 Perovskites for Optoelectronic Applications

Perovskites are currently becoming common in the field of optoelectronics, owing to their promising properties such as electrical, optical, thermoelectric, and electronic. Although mechanical and thermal properties also play a crucial part in the functioning of the optoelectronic devices, they have scarcely been explored. The present work performed an ab initio study of the mechanical and thermal properties of the cubic EuAlO3 and GdAlO3 perovskites for the first time using density functional theory. Quantum Espresso and Themo_pw codes were utilized by employing the generalized gradient approximation. Although the results showed that both materials have good mechanical and thermal properties that are ideal for the above–mentioned applications, EuAlO3 possessed better structural and thermal stability, bulk modulus, Poisson ratio, thermal expansion coefficient, and thermal stress; while GdAlO3 possessed better Young’s modulus and shear modulus. Moreover, the mechanical properties of the two materials turned out to be much better than those of the common materials for optoelectronic applications, while their thermal properties were comparable to that of sapphire glass. Since this study was computational, an experimental verification of the computed properties of the two materials needs to be carried out before they can be commercialized.