How chemistry controls electron localization in 3d<sup>1</sup>perovskites: a Wannier-function study
How chemistry controls electron localization in 3d<sup>1</sup>perovskites: a Wannier-function study
In the series of 3d(t2g)1 perovskites, SrVO3–CaVO3–LaTiO3–YTiO3, the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the basis of Wannier functions for the t2g LDA band and solving it in the single-site dynamical mean-field (DMFT) approximation, …