Maras, Emile; Saito, Mitsuhiro; Inoue, Kazutoshi; Jónsson, Hannes; Ikuhara, Yuichi; McKenna, Keith Patrick
(Elsevier BV, 2019-01-15)
A global optimization procedure is used to predict the structure and electronic properties of the b = c[001] edge dislocation in rutile TiO2. Over 1000 different atomic configurations have been generated using both semi-empirical and density functional ...