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• W4366992188 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." @default.
• W4366992188 created "2023-04-27" @default.
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• W4366992188 date "2023-04-04" @default.
• W4366992188 modified "2023-10-14" @default.
• W4366992188 title "Study of the rare earth-based perovskite NdInO₃: DFT approach" @default.
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• W4366992188 doi "https://doi.org/10.1080/00150193.2023.2189829" @default.
• W4366992188 hasPublicationYear "2023" @default.
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