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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 ...
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 ...