Browsing International Journal of Nanoelectronics and Materials (IJNeaM) by Subject "Density functional theory"
Now showing items 1-4 of 4
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Benefits of molybdenum substitution in Na3V2(PO4)3 cathode material for sodium ion batteries: A first principles study
(Universiti Malaysia Perlis (UniMAP), 2020-12)The first principles study on the structural and electronic properties of Na3V2(PO4)3 (NVP) was performed using first principles calculation. Results on lattice constant, Mulliken analysis and density of state are discussed ... -
First-principles study on electronic properties, phase stability and strain properties of cubic (Pm3m) and tetragonal (P4mm) ATiO3 (A=Pb, Sn)
(Universiti Malaysia Perlis (UniMAP), 2020-12)The electronic, phase stability and epitaxial strain properties of cubic and tetragonal structure of PbTiO3 and SnTiO3 were investigated using density functional theory (DFT) with space group (Pm3m) for cubic and (P4mm) ... -
First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO
(Universiti Malaysia Perlis (UniMAP), 2020-12)The structural, electronic and optical properties of pure MgO and La-doped MgO were investigated by first-principles study based on density functional theory (DFT). The good agreement of the calculated lattice parameters ... -
The structural, electronic and mechanical properties of 𝜶�� and 𝜷�� phases in titanium using density functional theory
(Universiti Malaysia Perlis (UniMAP), 2020-12)In this paper, the structural, electronic and mechanical properties of 𝛼 and 𝛽 phases in titanium (Ti) with the space group of P63/mmc and Im3m were computed by using first-principles calculations through density functional ...