Study of the rare earth-based perovskite NdInO₃: DFT approach

Abstract

In the present work, we study the structure, electronic and magnetic properties of the rare-earth-based perovskite NdInO₃ material. For this purpose, we performed the density functional theory DFT calculations under the Quantum Espresso (QE) code. Also, we applied the norm-conserving pseudo-potentials without spin-orbit coupling (SOC) approximations. In fact, we use the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA-PBE) to deduce the physical properties of the rare earth-based perovskite NdInO₃. In particular, the total and partial density of states of the studied perovskite NdInO₃ material have been deduced. The studied material exhibits both a half-metallic behavior and magnetic character. Moreover, the Nd-6d orbital is found to be the most contributing orbital in the conduction band (CB). Also, the In-1s orbital is contributing mostly in the (BC), while the O-2p orbital, is the most contributing one in the valence band (VB). In the spin-up channel, we computed the value 1.8 eV of the band gap. Such value confirms that the rare earth-based perovskite NdInO₃ material, is a potential candidate for photovoltaic applications.

Keywords:

• Rare earth-based perovskite
• NdInO₃
• DFT method
• band gap
• photovoltaic applications