Investigation of electronic structure of amorphous niobium oxide based on the density functional theory calculation of crystalline niobium pentoxide polymorphs

Chinatsu OKI; Go SAJIKI; Shinichi SAKIDA; Yasuhiko BENINO; Tokuro NANBA

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Investigation of electronic structure of amorphous niobium oxide based on the density functional theory calculation of crystalline niobium pentoxide polymorphs

机译：基于五氧化二铌多晶型物的密度泛函理论计算研究非晶氧化铌的电子结构

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Electronic structure of amorphous niobium oxide prepared by a sputtering method was investigated based on optical absorption and photoelectron spectroscopies. In the valence band photoelectron spectra, broad peaks without any characteristic components were observed. Then, theoretical calculations based on a density functional theory were performed to interpret the experimental spectra by using three Nb₂O₅ polymorphs. Among the polymorphs, M-phase with tetragonal structure showed better reproducibility than the other B- and R-phases with monoclinic structure. It was finally concluded that the amorphous niobium oxide had a similar electronic structure to M-Nb₂O₅, and it was supposed that the broad feature in the photoelectron spectra was due to the broad distribution of Nb–O bonds in NbO₆ polyhedra, which was characteristic in M-Nb₂O₅.

机译：基于光吸收和光电子能谱，研究了通过溅射法制备的非晶态氧化铌的电子结构。在价带光电子光谱中，观察到没有任何特征成分的宽峰。然后，利用三种Nb _{2 O _{5 多晶型物，基于密度泛函理论进行了理论计算，以解释实验光谱。在多晶型物中，具有四方结构的M相比具有单斜晶结构的其他B相和R相具有更好的再现性。最终得出结论，非晶态氧化铌具有与M-Nb _{2 O _{5 相似的电子结构，并且认为这是由于电子光谱的宽泛特征所致。 NbO _{6 多面体中Nb–O键的广泛分布，这是M-Nb _{2 O _{5 中的特征。}}}}}}}

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《Journal of the Ceramic Society of Japan》 |2016年第12期|共5页
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Chinatsu OKI; Go SAJIKI; Shinichi SAKIDA; Yasuhiko BENINO; Tokuro NANBA;
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Investigation of electronic structure of amorphous niobium oxide based on the density functional theory calculation of crystalline niobium pentoxide polymorphs

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