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Electronic Structure of Conventional Slater Type Antiferromagnetic Insulators: AIrO 3 (A=Sr, Ba) Perovskites

The structural, mechanical, and electronic properties of Perovskite BaIrO 3 and SrIrO 3 compounds based on the density functional theory (DFT) have been examined in four different structures (C2/c, R-3m, P6_3/mmc and Pm-3m) and Pnma structure, respectively. The spin polarized generalized gradient ap...

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Bibliographic Details
Published in:Journal of physics. Conference series 2022-07, Vol.2315 (1), p.12033
Main Authors: Koc, Husnu, Mamedov, Amirullah M, Ozbay, Ekmel
Format: Article
Language:English
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Summary:The structural, mechanical, and electronic properties of Perovskite BaIrO 3 and SrIrO 3 compounds based on the density functional theory (DFT) have been examined in four different structures (C2/c, R-3m, P6_3/mmc and Pm-3m) and Pnma structure, respectively. The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. As a result of spin polarized calculations, it has been observed that BaIrO 3 compound showed magnetic properties in C2/c and R-3m structures, but not in Pm-3m and P6_3/mmc structures. SrIrO 3 compound also shows magnetic properties in Pnma structure. The elastic constants have been calculated using the strain-stress method and the other related quantities (the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factor, sound velocities, and Debye temperature) have also been estimated. In electronic band structure calculations, while Pm-3m and P6_3/mmc structures of NaIrO 3 compound are metallic and semiconductor (Eg = 1.190 eV indirect), respectively, while C2/c and R-3m structures showing magnetic properties are metallic in spin down state and semiconductor (E g =0.992 eV indirect and E g =0.665 eV direct, respectively) in the spin up state. The Pmna structure in the SrIrO 3 compound is a semiconductor in both spin states (E g =0.701 eV “0.632 eV” indirect in the spin up “spin down”).
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/2315/1/012033