Ab Initio Study of Electronic, Magnetic and Optical Properties of CuRh2O4 Spinel: First Principles Calculation

Authors Radia Bencheikh1, Karima Belakroum1, Yamina Benkrima2

1 Laboratory of the Development of New and Renewable Energies in Arid Zones, Ouargla university, 30000 Ouargla, Algeria. Kasdi Merbah-Ouargla university, Mathematics and Materials Science faculty, Physics department, route de Ghardaia, Ouargla 30000, Algeria

2 Ecole normale supérieure of Ouargla, Algeria

Е-mail radiabencheikh01@gmail.com
Issue Volume 13, Year 2021, Number 5
Dates Received 25 July 2021; revised manuscript received 20 October 2021; published online 25 October 2021
Citation Radia Bencheikh, Karima Belakroum, Yamina Benkrima, J. Nano- Electron. Phys. 13 No 5, 05025 (2021)
DOI https://doi.org/10.21272/jnep.13(5).05025
PACS Number(s) 71.20. – b, 78.20.Ci
Keywords Spinel, Density functional theory (DFT), Electronic properties (3) , Magnetic properties (7) , Optical properties (22) .

In this work, the structural, electronic, magnetic, and optical properties of spinel CuRh2O4, which has tetragonal ordering (I41/amd), were studied at room temperature using density functional theory (DFT) and SIESTA code with ultra-soft pseudopotential method. Indeed, it is a useful method to predict the crystal structures of spinel CuRh2O4. The crystal structures were optimized using a generalized gradient approximation (GGA) according to the scheme described by Perdew-Burke-Ernzerhof (PBE) and analyzed on the basis of density of states (DOS), projected density of states (PDOS), and band structure. The calculated structural parameters of this compound are consistent with the available experimental data, so these results can be considered as predictions. The overlapping of the valence and conduction bands at the Fermi level indicates that CuRh2O4 has a metallic nature. There is strong hybridization between the Cu 3d and O 2p orbitals, as well as between the Rh 4d and O 2p orbitals. The magnetic contribution of CuRh2O4 atoms is higher for Rh atoms in the 4d orbital, it also exists for Cu atoms in the 3d orbital. Concerning O atoms, there is a small contribution at the 2p orbital level. The total magnetic moment of atoms is estimated at 1.98 μ_B. These results indicate that CuRh2O4 can absorb all frequencies between visible light and extreme UV region. Comparison of the calculated lattice parameters and other properties with the available experimental values revealed compatibility between them. These results are in broad agreement with the experimental results.

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