(CaO)nIrO2 (n = 1, 2, 4) family: Chemical scissors effects of CaO on structural characteristics correlated to physical properties. Ab initio study - Archive ouverte HAL Access content directly
Journal Articles Journal of Solid State Chemistry Year : 2017

(CaO)nIrO2 (n = 1, 2, 4) family: Chemical scissors effects of CaO on structural characteristics correlated to physical properties. Ab initio study

Abstract

Based on crystal chemistry analysis within Ca-Ir-O ternary, the generic (CaO)nIrO2 formula leading to CaIrO3 for n = 1, Ca2IrO4 for n = 2 and Ca4IrO6 for n = 4 actual chemical compounds show significant structural changes regarding the spatial arrangement of IrO6 octahedra whereby increasing amounts of CaO act as ‘chemical scissor’ decreasing the dimensionality of stacking octahedra from 3D (IrO2) to 0D (Ca4IrO6). This is accompanied by changes in the electronic structure investigated within density functional theory. Such changes are particularly exhibited by linear increase of Ir density of states at the Fermi level revealing increasing localization of d states with crystal field effects. Eventually only for Ca4IrO6 a magnetic instability occurs in non magnetic configuration. Spin polarized calculations lead to development of small magnitude but finite magnetization on Ir with M ~ 0.50 μB totally polarized along minority spin channel
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Dates and versions

hal-01589015 , version 1 (18-09-2017)

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Samir F. Matar, Jean Etourneau. (CaO)nIrO2 (n = 1, 2, 4) family: Chemical scissors effects of CaO on structural characteristics correlated to physical properties. Ab initio study. Journal of Solid State Chemistry, 2017, 255, pp.82-88. ⟨10.1016/j.jssc.2017.06.016⟩. ⟨hal-01589015⟩
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