Electronic and lattice structure of the strongly correlated transition metal oxides Fe3O4 and LaSr2Mn2O7 : a hybrid density functional study

Abstract

This thesis is a theoretical study of the electronic and lattice structure of the inverse spinel magnetite (Fe3O4) and the half-doped bilayered manganite system LaSr2 Mn2O7 . Both systems are strongly correlated transition metal oxides exhibiting a rich variety of physical behaviours, due to the complex interactions of charge, spin, orbital and lattice degrees of freedom. A hybrid density functional approach is adopted in order to circumvent the well-known difficulties of traditional density function theory and Hartree- Fock theory in accurately describing the electronic structure of such strongly correlated transition metal oxides.