Electronic structure and magnetization of Zn1-xCoxO ternary alloys with zinc-blende, rocksalt and wurtzite phases

First-principles all electrons density-functional calculations for the band structure and magnetization of Zn 1−x Co x O ternary magnetic alloys, in three phases namely zinc-blende, rocksalt and wurtzite have been reported. The computations are spin-polarized. An inspection of our electronic propert...

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Bibliographic Details
Published in:Optical and quantum electronics 2021-08, Vol.53 (8), Article 432
Main Authors: Souleh, K., Smain, T., Lidjici, H., Lagoun, B., Boucenna, M., Bouarissa, N.
Format: Article
Language:English
Subjects:
Alloy systems
Bonding strength
Characterization and Evaluation of Materials
Charge density
Computer Communication Networks
Electrical Engineering
Electron spin
Electronic properties
Electronic structure
First principles
Inspection
Lasers
Magnetic alloys
Magnetization
Optical Devices
Optics
Phases
Photonics
Physics
Physics and Astronomy
Ternary alloys
Wurtzite
Zinc oxide
Zincblende
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Summary:First-principles all electrons density-functional calculations for the band structure and magnetization of Zn 1−x Co x O ternary magnetic alloys, in three phases namely zinc-blende, rocksalt and wurtzite have been reported. The computations are spin-polarized. An inspection of our electronic properties showed that the alloy system of interest exhibits a semiconducting character where the nature of the gap depends on the considered phase. An analysis of electronic charge density suggests that the bonding has a partially covalent character for ZnO which becomes weaker as far as the Co concentration increases. CoO is found to reach a total magnetization of 3 μ B per cell for zinc-blende and rocksalt phases and 6 μ B per cell for wurtzite phase.
ISSN:0306-8919
1572-817X
DOI:10.1007/s11082-021-02985-x