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  5. First Principles Enhanced Electronic Band Structure of SrTiO₃ using DFT+U Method
 
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First Principles Enhanced Electronic Band Structure of SrTiO₃ using DFT+U Method

Journal
International Journal of Nanoelectronics and Materials (IJNeaM)
ISSN
1985-5761
Date Issued
2019-01
Author(s)
Akeem Adekunle Adewale
School of Materials Engineering
Abdullah Chik
Universiti Malaysia Perlis
Handle (URI)
https://ijneam.unimap.edu.my/
https://ijneam.unimap.edu.my/images/PDF/Jan%202019/Vol_12_No_1_2019_2_11-18.pdf
https://hdl.handle.net/20.500.14170/16053
Abstract
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 3.06 eV that is closer to the experimental result of 3.25 eV.
Subjects
  • QE

  • Energy band gap

  • Density of state

  • Hubbard-U parameter

  • DFT

  • DFT+U

  • SrTiO₃

File(s)
First Principles Enhanced Electronic Band Structure (1.22 MB)
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