Calculation of a power spectrum and definition of wave functions of an ion Cr3+ in antiferromagnetic crystal Cr2O3 in the model of a crystalline field

The antiferromagnetic crystal Cr₂O₃ contains magnetoactive ions Cr3⁺ and has C3v local symmetry. In this crystal exist cross‐effects, for example linear magnetoelectric effect and others. It is necessary to know the energy levels and wave functions of an ion Cr3⁺ exact simulation of this effect. In the present paper the problem of calculation of the crystalline field potential is solved in the single‐ion model. For Cr₂O₃ the splitting of energy levels are determined and wave functions for ground and exited states are calculated. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002