First-principles study on phase stability and physical properties of B-site ordered Nd${}_2$FeCrO${}_6$ double perovskite

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 $\mu$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.

References in corpus (19)

• VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code
• Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• Ab-initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni
• Electronic Structure, Phonons and Dielectric Anomaly in Ferromagnetic Insulating Double Perovskite La2NiMnO6
• Sol-gel synthesized double perovskite Gd${}_2$FeCrO${}_6$ nanoparticles: Structural, magnetic and optical properties
• Double Perovskites overtaking the single perovskites : A set of new solar harvesting materials with much higher stability and efficiency
• Lead-free CsSnCl${}_3$ perovskite nanocrystals: Rapid synthesis, experimental characterization and DFT simulations
• Electronic structure, magnetism, and optical properties of orthorhombic GdFeO3 from first principles
• Local Electronic and Magnetic Studies of an Artificial La2FeCrO6 Double Perovskite
• First-principles calculation of the electronic and optical properties of Gd${}_2$FeCrO${}_6$ double perovskite: Effect of Hubbard U parameter
• Strong magnetoelectric coupling in mixed ferrimagnetic-multiferroic phases of a double perovskite
• Electronic and Magnetic Properties of the Candidate Magnetocaloric-Material Double Perovskites La${}_2$MnCoO${}_6$, La${}_2$MnNiO${}_6$ and La${}_2$MnFeO${}_6$
• Spontaneous atomic ordering and magnetism in epitaxially stabilized double perovskites
• Magnetic phase diagram of rare-earth orthorhombic perovskite oxides
• Successive spin reorientation and rare earth ordering in Nd${}_{0.5}$Dy${}_{0.5}$FeO${}_3$: Experimental and $Ab$-$initio$ investigations
• Evaluation of Half-metallic Antiferromagnetism in ${\mathcal{A}}_2$CrFeO${}_6$ ({$\mathcal{A}$}=La, Sr
• Ferroelectricity induced by interatomic magnetic exchange interaction
• First-principles DFT+\emph{U} study of structural and electronic properties of PbCrO${}_3$