Browsing International Journal of Nanoelectronics and Materials (IJNeaM) by Subject "DFT"
Now showing items 1-4 of 4
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A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study
(Universiti Malaysia Perlis (UniMAP), 2017)We have made a comparative study of the electronic and thermoelectric properties of bulk, 2D-sheet and 1D atomic wire of Silicon, using the Full Potential Linearized Augmented Plane Wave method (FP-LAPW) within the ... -
DFT study of thermoelectric performance of SrTiO3 doped by tantalum
(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 ... -
Electronic and Optical Properties of GaAs Armchair Nanoribbons: DFT Approach
(Universiti Malaysia Perlis (UniMAP), 2018-04)The electronic and optical properties of N atom‐width (N: 4, 8, 12, 16) armchair GaAs nanoribbons (NA GaAs NRs) have been studied with hydrogen (H) passivated nanoribbons using the DFT approach. The H passivated edge of ... -
First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method
(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 ...