Prediction on the multiplet energy diagram of α-Al2O3: Mn4+ under pressure

Abstract

Abstract To review the recommendations for the production of novel red phosphor materials, in this work we established the multiplet energy diagram of Mn4+ in a-Al2O3 under pressure. By the discrete variational multi-electron (DVME), the calculations were conducted based on many-electron approaches. Since the experimental data of Mn4+ in a-Al2O3 at zero pressure was the only data reported so far, the results in this work are our predictions. The effect of increasing pressure is naturally similar with the effect of decreasing bond length. This work indicates that the multiplet energies responsible for the absorption process increase as the pressure increase. Whereas, those responsible for the emission process decrease. These tendencies are the same as our previous calculations on a-Al2O3: Cr3+.