First-principles study on phase stability and physical properties of B-site ordered Nd$_{2}$FeCrO$_{6}$ double perovskite

M. D. I. Bhuyan; Rana Hossain; Ferdous Ara; M. A. Basith

doi:10.1039/D1CP03523A

paper

First-principles study on phase stability and physical properties of B-site ordered Nd $_{2}$ FeCrO $_{6}$ double perovskite

arXiv:2201.02341 · doi:10.1039/D1CP03523A

Abstract

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd $_{2}$ FeCrO $_{6}$ have been reported. Initially, the ground state of the parent single perovskites NdCrO $_{3}$ and NdFeO $_{3}$ have been studied to determine the relevant Hubbard U parameter to investigate the properties of Nd2CrFeO6. The thermodynamic, mechanical, and dynamic stability analyses suggest the possibility of the synthesis of Nd $_{2}$ FeCrO $_{6}$ double perovskite at ambient pressure. The compound shows ferrimagnetic (FiM) nature with 2 $μ$ B net magnetic moments and the magnetic ordering temperature has been estimated to be $\sim$ 265 K. Electronic structure indicates higher probability of direct photon transition over the indirect transition with a bandgap of $\sim$ 1.85 eV. Additional effect of Nd (4f) spin and spin-orbit coupling (SOC) on the band edges have been found to be negligible for this 4f-3d-3d spin system. This first-principles investigation predicts that due to the ferrimagnetic nature and significantly lower bandgap compared to its antiferromagnetic parent single perovskites, B-site ordered Nd $_{2}$ FeCrO $_{6}$ double perovskite could be a promising material for spintronic and visible-light-driven energy applications.

First-principles study on phase stability and physical properties of B-site ordered Nd2​FeCrO6​ double perovskite

Abstract

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First-principles study on phase stability and physical properties of B-site ordered Nd $_{2}$ FeCrO $_{6}$ double perovskite