Structural and Optoelectronic Properties of Cubic Perovskite Type XAlO3 (X = Gd and Dy) Theoretical Investigation

Abstract

In this paper, we have performed a theoretical study using the linear augmented and linearized plane wave method (FP-LAPW) implemented in the Wien2k computational code based on density functional theory (DFT) to determine the structural, electronic and optical properties of GdAlO3 and DyAlO3 perovskites. The exchange and correlation potential are treated by the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) and modified Becke-Johnson potential (mBJ). The structural properties such as lattice parameter, modulus of compressibility and its derivative are in good agreement with other theoretical results.

Keywords

• perovskite
• gdalo3
• dyalo3
• fp-lapw
• gga-pbe
• mbj