Optics of Chromites and Charge-Transfer Transitions

One-Center Charge Transfer Transitions in Manganites

In frames of a rather conventional quantum-chemical approach, which combines the crystal field and the ligand field models we have addressed different charge transfer (CT) states and O2p −Mn3d CT transitions in MnO 6 octahedra. The many-electron dipole transition matrix elements were calculated using the Racah algebra for the cubic point group. Simple ”local” approximation allowed to calculate ...

Flavin Charge Transfer Transitions Assist DNA Photolyase Electron Transfer.

This contribution describes molecular dynamics, semi-empirical and ab-initio studies of the primary photo-induced electron transfer reaction in DNA photolyase. DNA photolyases are FADH(-)-containing proteins that repair UV-damaged DNA by photo-induced electron transfer. A DNA photolyase recognizes and binds to cyclobutatne pyrimidine dimer lesions of DNA. The protein repairs a bound lesion by t...

Charge transfer transitions in multiferroic BiFeO3 and related ferrite insulators

Optical transitions in non-stoichiometric LaMnO3 identifying the charge-transfer transitions

Using the Mott–Littleton approach we examine the energies of a number of fundamental optical transitions, as well as those involving self-trapped holes of Mn and O in LaMnO3 lattice. The reasonable agreement with the experiment of our predicted energies, linewidths and oscillator strengths leads us to plausible assignments of the optical bands observed. We deduce that the optical band near 5 eV...

Charge states of ions, and mechanisms of charge ordering transitions.

To gain insight into the mechanism of charge ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2M(n+)→M((n+1)+) + M((n-1)+), we (1) review and reconsider the charge state (or oxidation number) picture itself, (2) introduce new results for the putative charge ordering compound AgNiO2 and the dual charge state insulator AgO, and (3) analyze the cationi...