光致发光
未成对电子
顺磁性
光谱学
电子顺磁共振
材料科学
密度泛函理论
凝聚态物理
电子结构
态密度
吸收边
电子
化学
核磁共振
带隙
计算化学
物理
光电子学
量子力学
作者
Valeria Longo,Alberthmeiry T. de Figueiredo,Sérgio Ricardo de Lázaro,M. F. C. Gurgel,M. G. S. Costa,C. O. Paiva-Santos,José Arana Varela,E. Longo,Valmor Roberto Mastelaro,F. Vicente,Antônio Carlos Hernandes,Rosemeire de Lordo Franco
摘要
Complex cluster [TiO5⋅VOz] and [SrO11⋅VOz] (where VOz=VOX, VO•, VO••) vacancies were identified in disordered SrTiO3 powders prepared by the polymeric precursor method, based on experimental measurements by x-ray absorption near edge structure spectroscopy. The paramagnetic complex states of [TiO5⋅VO•] and [SrO11⋅VO•] with unpaired electrons were confirmed by electron paramagnetic resonance spectroscopy. The disordered powders showed strong photoluminescence at room temperature. Structural defects of disordered powders, in terms of band diagram, density of states, and electronic charges, were interpreted using high-level quantum mechanical calculations in the density functional framework. The four periodic models used here were consistent with the experimental data and explained the presence of photoluminescence.
科研通智能强力驱动
Strongly Powered by AbleSci AI