title: Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites.
abstract: The properties of the d-band structure of the transition metal atom in cubic LaBO(3) and SrBO(3) perovskites (where B = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) and their dependence on strain, d-band filling, and oxidation state were investigated using density functional theory calculations and atom-projected density of states. The strain dependence of the d-band width is shown to depend systematically on the size of the B atom. We show that the transition metal d-band width and center are linearly correlated with each other in agreement with a rectangular band model. A simple matrix element formalism based on the solid state table can readily predict the strain dependence of the d-band width.
authors.affiliation: Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
authors.forename: Sneha A
authors.initials: SA
authors.lastname: Akhade
authors.forename: John R
authors.initials: JR
authors.lastname: Kitchin