Structural, electronic, optical, and magnetic properties of Co-doped Cu2O

doi:10.1088/1674-1056/26/2/027102

摘要/Abstract

摘要： We investigate the magnetic properties of Co-doped Cu₂O. We studied first the electronic and structural properties of Cu₂O using the optimization of the lattice constant which is 4.18 Å. The calculated gap is found between 0.825 eV and 1.5 eV, these values are in good agreement with the experimental results. The Co atoms are inserted in Cu₂O by means of the density functional theory (DFT) using LSDA, LSDA+U, and LSDA+MBJ approximations in the WIEN2k code, based on the supercell model by setting up 12, 24, and 48 atoms in (1×1×2), (1×2×2), and (2×2×2) supercells respectively with one or two copper atoms being replaced by cobalt atoms. The energy difference between the ferromagnetic and anti-ferromagnetic coupling of the spins located on the substitute Co has been calculated in order to obtain better insight into the magnetic exchange coupling for this particular compound. The studied compound exhibits stable integer magnetic moments of 2 μ_B and 4 μ_B when it is doped with 2 atoms of Co. Optical properties have also been worked out. The results obtained in this study demonstrate the importance of the magnetic effect in Cu₂O.

关键词: Cu₂O, electronic structure, magnetic properties, optical properties

Abstract: We investigate the magnetic properties of Co-doped Cu₂O. We studied first the electronic and structural properties of Cu₂O using the optimization of the lattice constant which is 4.18 Å. The calculated gap is found between 0.825 eV and 1.5 eV, these values are in good agreement with the experimental results. The Co atoms are inserted in Cu₂O by means of the density functional theory (DFT) using LSDA, LSDA+U, and LSDA+MBJ approximations in the WIEN2k code, based on the supercell model by setting up 12, 24, and 48 atoms in (1×1×2), (1×2×2), and (2×2×2) supercells respectively with one or two copper atoms being replaced by cobalt atoms. The energy difference between the ferromagnetic and anti-ferromagnetic coupling of the spins located on the substitute Co has been calculated in order to obtain better insight into the magnetic exchange coupling for this particular compound. The studied compound exhibits stable integer magnetic moments of 2 μ_B and 4 μ_B when it is doped with 2 atoms of Co. Optical properties have also been worked out. The results obtained in this study demonstrate the importance of the magnetic effect in Cu₂O.

Key words: Cu₂O, electronic structure, magnetic properties, optical properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 75.50.Pp (Magnetic semiconductors) 78.66.-w (Optical properties of specific thin films)

I Djabri, T Rezkallah, F Chemam. Structural, electronic, optical, and magnetic properties of Co-doped Cu₂O[J]. 中国物理B, 2017, 26(2): 27102-027102.

I Djabri, T Rezkallah, F Chemam. Structural, electronic, optical, and magnetic properties of Co-doped Cu₂O[J]. Chin. Phys. B, 2017, 26(2): 27102-027102.

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Structural, electronic, optical, and magnetic properties of Co-doped Cu₂O

Structural, electronic, optical, and magnetic properties of Co-doped Cu₂O

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