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First principles enhanced electronic band structure of SrTiO3 using DFT+U method
Adewale, Akeem Adekunle1, Abdullah Chik2.
Density functional theory (DFT) technique was used to study the influence of Hubbard U on the calculated electronic properties of perovskite SrTiO3. We used the Quantum Espresso (QE) software package with exchange-correction energy function within local density approximation for DFT and DFT+U calculations. The band structure, total and partial density of states (DOS and PDOS) were calculated. Three set of methods were adopted in the calculations: DFT without U, DFT+U with calculated U through linear response theory, and DFT+U with manually increment of U value. The calculated Hubbard U using linear response theory is 3.27 while selected U for manual increment method were chosen from 4.27 to 10.27 with an interval of 1. For DFT and DFT+U with calculated U, the calculated band gaps were 1.80 and 2.19 eV respectively. During increasing of U, the calculated band gap were increasing from 2.43 eV (@U=4.27) and reaches peak of 3.06 eV (@U=8.27) which later reduce to 2.19 eV (@U=10.27). Therefore, DFT+U method with incremental Hubbard U resulted in better band gap value of 3.06eV that is closer to the experimental result of 3.25eV.
Affiliation:
- Kwara State University, Nigeria
- Universiti Malaysia Perlis, Malaysia
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Indexation |
Indexed by |
MyJurnal (2021) |
H-Index
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2 |
Immediacy Index
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0.000 |
Rank |
0 |
Indexed by |
Scopus 2020 |
Impact Factor
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CiteScore (1.3) |
Rank |
Q3 (Electrical and Electronic Engineering)) Q4 (Electronic, Optical and Magnetic Materials) |
Additional Information |
SJR (0.298) |
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