Transition metal oxides ground state properties

Concerning magnetic properties, the LSD ground state for Fe is fee nonmagnetic, but the GGA ground state is correctly bcc ferromagnetic[120,121]. GGA antiferromagnetic moments are more realistic than those of LSD for the transition-metal oxides[119], but results for the transition metals V, Cr, and Pd, are mixed[122]. 

GROUND STATE PROPERTIES OF TRANSITION METAL OXIDES... 

The situation can be very well illustrated by taking as an example M = Ru(ll) (bipy)3, the photochemical and photoelectrochemical properties of which have been extensively studied (see refs. [9-11]). This compound is a transition metal complex which has been widely used for this kind of research because it is stable, the ruthenium can exist in various oxidation states (mainly in the +3 and +2 state), and most standard potentials in the ground state are known, i.e. Freciox(Ru / u ) = 1.26 eV F,redox(Ru +/Ru2+) = -1.28 eV VS. the NHE, and A o o = 2.12 eV [11]. The calculated p values are given in Fig. 10.4. They were experimentally confirmed by investigation of electron transfer reactions of excited Ru(bipy)3 with other redox systems which acted as electron donors or acceptors in solution [11-13],... 

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