Theoretical study of Ni doping SrTiO<sub>3</sub> using a density functional theory

Z. Aboub; B. Daoudi; A. Boukraa; Z. Aboub; B. Daoudi; A. Boukraa

doi:10.3934/matersci.2020.6.902

AIMS Materials Science

2020, Volume 7, Issue 6: 902-910. doi: 10.3934/matersci.2020.6.902

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Theoretical study of Ni doping SrTiO₃ using a density functional theory

1.
Laboratoire LENREZA, Université Kasdi Merbah-Ouargla, 30000 Ouargla, Algérie
2.
Département Automatique et électromécanique, Faculté des sciences et technologie, Université de Ghardaia

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 SrNi_0.125Ti_0.875O₃.
- density functional theory,
- SrTiO₃,
- doping,
- electronic structure,
- WIEN2k code
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

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Abstract

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 SrNi_0.125Ti_0.875O₃.

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