TRANSITION-METAL MATERIALS - A FIRST PRINCIPLES APPROACH TO THE ELECTRONIC-STRUCTURE OF THE INSULATING PHASE

Recent progress in the application of first principles theory to the e lectronic structure of transition metal materials is reviewed with par ticular emphasis on the use of the exact exchange interaction. The suc cess of this approach is exemplified by calculations on a range of mat erials: simple monoxides, chromium cyanides and perovskite structure c opper fluorides. The reliability of computed properties is established for lattice structures, spin-couplings, spin-lattice interactions, or bital ordering effects and the changes in the ground state induced by hole doping.