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First-Principle Investigation of V and Cr Doping on the Dilute Magnetic Semiconducting Properties of Rutile SnO2: a Modified Becke-Johnson (TB-mBJ) Exchange Potential Study

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Abstract

Theoretical investigations on rutile SnO2 doped with V and Cr were performed by using recently implemented Tran and Blaha’s modified Becke-Johnson exchange potential model (TB-mBJ) based on density functional theory. The electronic, magnetic, dielectric and optical properties of V and Cr-doped tin oxide have been calculated by full-potential linearized augmented plane wave method (FP-LAPW) by WIEN2k code. The present works demonstrate accurate prediction of band structures and properties using the TB-mBJ model. The calculated values of magnetic moment, dielectric constant and refractive index of doped and undoped compounds agree well with the experimental results. The TB-mBJ model is a direct method without using empirical corrections and hence, the furnished data are useful in material modelling for spintronics applications.

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Acknowledgments

The authors thank UGC, India for funding this work through a minor research project (MRP-6318/15(SERO/UGC)).

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Authors and Affiliations

  1. Department of Physics, Vidya Jyothi Institute of Technology, Hyderabad, Telangana State, 50075, India

    R. Mahesh, E. M. Raju & P. Venugopal Reddy

  2. Department of Physics, Osmania University, Hyderabad, Telangana State, India

    P. Venugopal Reddy

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  1. R. Mahesh
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  2. E. M. Raju
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  3. P. Venugopal Reddy
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Correspondence to P. Venugopal Reddy.

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Mahesh, R., Raju, E.M. & Reddy, P.V. First-Principle Investigation of V and Cr Doping on the Dilute Magnetic Semiconducting Properties of Rutile SnO2: a Modified Becke-Johnson (TB-mBJ) Exchange Potential Study. J Supercond Nov Magn 30, 3415–3422 (2017). https://doi.org/10.1007/s10948-017-4119-0

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  • DOI: https://doi.org/10.1007/s10948-017-4119-0

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