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Theoretical study of Ni doping SrTiO3 using a density functional theory

  • Received: 25 November 2020 Accepted: 25 November 2020 Published: 22 December 2020
  • The structural and electronic properties of the Ni-doped SrTiO3 have been study by using the full-potential (Linearized augmented plane-wave method (FP-LAPW) within density functional theory (DFT). We employed the generalized gradient approximation (GGA) and modified Beck-Johnson (mBJ) GGA. The calculated band gaps are found to be decreased with the increase in In concentration. The mBJ-GGA band gaps are very close to experimental values as implemented in the WIEN2k simulation code. We studied the electronic properties of SrTiO3 and effect doping Ni on its. This study revealed that Ni doping of SrTiO3 had a significant impact on the structural and electronic properties of SrTiO3, and its structural stability can be improved by Ni doping SrTiO3. The band gap of SrTiO3 is 2.857 eV and 1.078 eV for SrNi0.125Ti0.875O3.

    Citation: Z. Aboub, B. Daoudi, A. Boukraa. Theoretical study of Ni doping SrTiO3 using a density functional theory[J]. AIMS Materials Science, 2020, 7(6): 902-910. doi: 10.3934/matersci.2020.6.902

    Related Papers:

  • The structural and electronic properties of the Ni-doped SrTiO3 have been study by using the full-potential (Linearized augmented plane-wave method (FP-LAPW) within density functional theory (DFT). We employed the generalized gradient approximation (GGA) and modified Beck-Johnson (mBJ) GGA. The calculated band gaps are found to be decreased with the increase in In concentration. The mBJ-GGA band gaps are very close to experimental values as implemented in the WIEN2k simulation code. We studied the electronic properties of SrTiO3 and effect doping Ni on its. This study revealed that Ni doping of SrTiO3 had a significant impact on the structural and electronic properties of SrTiO3, and its structural stability can be improved by Ni doping SrTiO3. The band gap of SrTiO3 is 2.857 eV and 1.078 eV for SrNi0.125Ti0.875O3.


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