Browsing International Journal of Nanoelectronics and Materials (IJNeaM) by Subject "DFT+U"

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    • DFT study of thermoelectric performance of SrTiO3 doped by tantalum 

      Akeem Adekunle Adewale; Abdullah, Chik; Ruhiyuddin, Mohd Zaki; Faizul, Che Pa; Yeoh, Cheow Keat; Noorina Hidayu, Jamil (Universiti Malaysia Perlis (UniMAP), 2019-10)
      This paper deals with enhancement of thermoelectric performance of SrTiO3 - a perovskite-based material by doping Ti-site with Ta. The electronic and the thermoelectric transport properties of doped SrTiO3 were studied ...

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

      Akeem Adekunle Adewale; Abdullah, Chik (Universiti Malaysia Perlis (UniMAP), 2019-01)
      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 ...