Post density functional theoretical studies of highly polar semiconductive Pb(Ti${}_{1-x}$Ni${}_x$)O${}_{3-x}$ solid solutions: The effects of cation arrangement on band gap

Gaoyang Gou, Joseph W. Bennett, Hiroyuki Takenaka +1

We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-cons…