How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study

E. Pavarini, A. Yamasaki, J. Nuss +1

In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and L…