AVALIAÇÃO DA ESTRUTURA ELETRÔNICA DA FASE MONOCLINICA DO ÓXIDO DE NIÓBIO COM BASE NO USO DE DIFERENTES FUNCIONAIS DE DENSIDADE
| العنوان: | AVALIAÇÃO DA ESTRUTURA ELETRÔNICA DA FASE MONOCLINICA DO ÓXIDO DE NIÓBIO COM BASE NO USO DE DIFERENTES FUNCIONAIS DE DENSIDADE |
|---|---|
| المؤلفون: | Julio R. Sambrano, Kamila S. Ody, A. S. Maia, João Paulo Almirão de Jesus, Carlos E. Cava, Felipe A. La Porta, Anderson R. Albuquerque |
| المصدر: | Química Nova, Volume: 44, Issue: 9, Pages: 1124-1131, Published: 08 NOV 2021 Química Nova v.44 n.9 2021 Química Nova Sociedade Brasileira de Química (SBQ) instacron:SBQ Química Nova, Vol 44, Iss 9, Pp 1124-1131 (2021) |
| بيانات النشر: | Sociedade Brasileira de Quimica (SBQ), 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | monoclinic, Materials science, Band gap, Niobium, chemistry.chemical_element, exchange-correlation, Electronic structure, electronic structure, DFT, Characterization (materials science), Chemistry, chemistry, Chemical physics, Density of states, Niobium oxide, Density functional theory, QD1-999, Nb2O5, Monoclinic crystal system |
| الوصف: | ASSESSMENT OF THE ELECTRONIC STRUCTURE OF THE MONOCLINIC PHASE OF NIOBIUM OXIDE BASED ON THE USE OF 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 with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials. |
| وصف الملف: | text/html |
| تدمد: | 1678-7064 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4a09b8260051ba09ef06397ec18ae04 https://doi.org/10.21577/0100-4042.20170779 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....d4a09b8260051ba09ef06397ec18ae04 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 16787064 |
|---|