Research of electron density and anharmonic potential in transition-metal oxide

详细研究了铁氧化物和钛氧化物晶体结构中电子态的变化。紫外光照射前后锐钛矿型二氧化钛中电子密度分布的差异与结构中LUMO和HOMO的第一主分子轨道计算结果吻合较好。在掺钛磁铁矿样品中，少量掺钛使结构中的Fe-O距离发生突变，这可以解释为结构中掺钛改变了Fe和O的成键性质。

Changes in electron state in crystal structure were investigated in detail in Fe and Ti oxides. Difference in electron density distribution in anatase-phase TiO2 with and without UV irradiation agreed well with the result of first-principal molecular-orbital calculations for LUMO and HOMO in the structure. In Ti-doped magnetite specimens, Fe-O distance in the structure changed abruptly with a little doping of Ti, which could be explained as a change in bonding nature of Fe and O with Ti-doping in the structure.