Structures of late transition metal monoxides from Jahn-Teller instabilities in the rock salt lattice.

Most late transition metal (LTM) monoxides crystallize in other than a rock salt structure, which is so common in the earlier transition metal monoxides. Here we present theoretical evidence based on density functional theory that an electron-phonon coupling involving a single soft mode in the cubic cell is responsible for the onset of the experimentally observed structures of the late transition metal monoxides.