Browsing International Journal of Nanoelectronics and Materials (IJNeaM) by Subject "First-principles"
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First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2
(Universiti Malaysia Perlis (UniMAP), 2020-12)In this work, the first-principles calculations on the structural, electronic and optical properties of lanthanides (Ln)-doped anatase TiO2 using Ln elements from cerium (Ce), neodymium (Nd) and erbium (Er) were performed ... -
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 ...