Electronic structure and estimation of Curie temperature in Ca2BIrO6(B = Cr, Fe) double perovskites
Journal of Applied Physics
We investigate the electronic and magnetic properties of Ca 2 CrIrO 6 and Ca 2 FeIrO 6 by means of density functional theory. These materials belong to a family of recently synthesized Ca 2 CrOsO 6 whose properties show possible applications in a room temperature regime. Upon replacement of Os by Ir in Ca 2 CrOsO 6, we found the system to exhibit a stable ferrimagnetic configuration with a bandgap of ∼0.25 eV and an effective magnetic moment of ∼2.58 μ B per unit cell. Furthermore, when chemical doping is considered by replacing Cr with Fe and Os with Ir, the material retains the insulating state but with a reduced bandgap of 0.13 eV and large increment in the effective magnetic moment of ∼6.68 μ B per unit cell. These observed behaviors are noted to be the consequence of the cooperative effect of spin-orbit coupling; Coulomb correlations from Cr-3d, Fe-3d, and Ir-5d electrons; and the crystal field effect of the materials. These calculations suggest that by chemical tuning, one can manipulate the bandgap and their effective magnetic moment, which may help in material fabrication for device applications. To check further the suitability and applicability of Ca 2 CrIrO 6 and Ca 2 FeIrO 6 at higher temperatures, we estimate the Curie temperature (T C) by calculating the spin-exchange coupling. We found that our findings are in a valid T C trend similar to other perovskites. Our findings are expected to be useful in experimental synthesis and transport measurement for potential applications in modern technological devices.
Alexander von Humboldt-Stiftung
Chemical and Materials Engineering
Shalika Ram Bhandari, Santosh KC, Sarita Lawaju, Ram Kumar Thapa, Gopi Chandra Kaphle, and Madhav Prasad Ghimire. "Electronic structure and estimation of Curie temperature in Ca2BIrO6(B = Cr, Fe) double perovskites" Journal of Applied Physics (2021). https://doi.org/10.1063/5.0069884
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Applied Physics, Volume 130, Issue 17, Article 173902, 2021 and may be found at https://doi.org/10.1063/5.0069884.