Abstract
SnO2:TM (V, Cr, Mn and Fe) based dilute magnetic semiconductors are investigated within self-interaction-corrected local density approximation (LSDA-SIC) from first-principles calculation. LSDA-SIC results are compared with the calculated ones within standard LSDA, the stable magnetic state of the system is evaluated by comparing the total energies of ferromagnetic state and spin-glass state. The Ferromagnetic and half metallic behaviors was observed and conformed with the local-moment-disordered state energy for LSDA and LSDA-SIC approximation in [Sn 0.95 TM 0.05 (V, Cr, Mn and Fe)]O2. The exchange interactions obtained from first principle calculations and used in a classical Ising model by a Monte Carlo approach resulted in ferromagnetic states with Curie temperatures within the ambient conditions.
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Acknowledgements
The authors would like to thank professor Hisazumi Akai for fruitful discussions and for providing us with his KKR–CPA band structure calculation package (MACHIKANEYAMA-2002).
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Salmani, E., Laghrissi, A., Lamouri, R. et al. Theoretical study of electronic, magnetic and optical properties of TM (V, Cr, Mn and Fe) doped SnO2: ab-initio and Monte Carlo simulation. Opt Quant Electron 50, 85 (2018). https://doi.org/10.1007/s11082-018-1355-x
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DOI: https://doi.org/10.1007/s11082-018-1355-x