AVALIAÇÃO DA ESTRUTURA ELETRÔNICA DA FASE MONOCLINICA DO ÓXIDO DE NIÓBIO COM BASE NO USO DE DIFERENTES FUNCIONAIS DE DENSIDADE

ASSESSMENT OF THE ELECTRONIC STRUCTURE MONOCLINIC PHASE NIOBIUM OXIDE BASED ON USE DIFFERENT DENSITY FUNCTIONALS. Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures monoclinic structure has received much attention recent years. However, despite great importance this system, some its fundamentals still not fully understood. Hence, work aims to apply theoretical methodologies through Density Functional Theory (DFT) calculations periodic models based on use different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, WC1LYP) investigate Nb2O5. The band structures, energy bandgap, state, vibrational properties, well order-disorder effects Nb2O5 investigated study. Our results show a better agreement experimental data B3LYP functional hence lead new perspectives deeper physicochemical understanding From these computational tools, it is possible unravel relations between which may contribute future development devices materials.