<abstract xmlns="http://www.w3.org/1999/xhtml">

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.
The electronic properties, such as band structure and density of state revealed an indirect energy gap in the L - xG direction for GdAlO3, with gap values of 2.879 eV (GGA-PBE), 5.006 eV (mBJ) in spin-up and 2.286 eV (mBJ), 2.736 eV (mBJ) in spin-dn.for DyAlO3 perovskite, due to the over lap of the valence and conduction bands at Fermi level, which behaves like a metal oxide.
We have also calculated the optical properties of these two compounds, such as dielectric function, refractive index, absorption coefficient and optical conductivity. They indicate that GdAlO3 and DyAlO3 perovskites could be useful for applications in UV photo catalysis.
</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.
The electronic properties, such as band structure and density of state revealed an indirect energy gap in the L - xG direction for GdAlO3, with gap values of 2.879 eV (GGA-PBE), 5.006 eV (mBJ) in spin-up and 2.286 eV (mBJ), 2.736 eV (mBJ) in spin-dn.for DyAlO3 perovskite, due to the over lap of the valence and conduction bands at Fermi level, which behaves like a metal oxide.
We have also calculated the optical properties of these two compounds, such as dielectric function, refractive index, absorption coefficient and optical conductivity. They indicate that GdAlO3 and DyAlO3 perovskites could be useful for applications in UV photo catalysis.

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

abdelkader.bouhenna@univ-temouchent.edu.dz

Materials Science and Applications Laboratory (LSMA), Faculty of Sciences and Technology

Laboratory of Micro and Nanophysics (LaMiN)

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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

In this paper, we have performed a theoretical study using the linear augmented and linearized plane wave method (FP-LAPW) implemented in the Wien2k...

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

Published Online: Dec 06, 2023

Page range: 144 - 159

Received: Aug 23, 2023

Accepted: Nov 02, 2023

DOI: https://doi.org/10.2478/awutp-2023-0011

Keywords
Perovskite, GdAlO, DyAlO, FP-LAPW, GGA-PBE, mBJ

© 2023 Bouhenna Abdelkder et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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

Published Online: Dec 06, 2023

Page range: 144 - 159

Received: Aug 23, 2023

Accepted: Nov 02, 2023

DOI: https://doi.org/10.2478/awutp-2023-0011

KeywordsPerovskite, GdAlO, DyAlO, FP-LAPW, GGA-PBE, mBJ

© 2023 Bouhenna Abdelkder et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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

Keywords
Perovskite, GdAlO, DyAlO, FP-LAPW, GGA-PBE, mBJ