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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 ...