Seyed Mahmoud Esfandfard

[ 1 ] - DFT Study on Oxygen-Vacancy Stability in Rutile/Anatase TiO2: Effect of Cationic Substitutions

In this study, a full-potential density functional theory was used to investigate the effects of Ti substitution by different cations. In both rutile and anatase, Ti atom was replaced by Ce, Au, Sn, Ag, Mo, Nb, Zr, and Y. Phase stability, electronic structure and formation energy of oxygen vacancy were compared for rutile and anatase. The results indicated that substitution of Ce and Zr increas...