Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations
| Autor: | Andréa de Lima Ferreira Novais, T. Andrade-Filho, Aldimar Machado Rodrigues, Valdyster Shirley Santos Duarte, Erico Raimundo Pereira de Novais, Divanizia N. Souza, Glaura Caroena Azevedo de Oliveira |
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| Rok vydání: | 2021 |
| Předmět: |
Condensed matter physics
010405 organic chemistry Chemistry Band gap chemistry.chemical_element 010402 general chemistry Condensed Matter Physics 01 natural sciences Molecular electronic transition 0104 chemical sciences Amorphous solid Bismuth chemistry.chemical_compound Atomic orbital First principle Density functional theory Physical and Theoretical Chemistry Calcium borate |
| Zdroj: | Structural Chemistry. 32:1589-1595 |
| ISSN: | 1572-9001 1040-0400 |
| Popis: | We investigatethe electronic and structural properties of two new amorphous materials, Bi6Ca2O28B12 and Bi6Ca2 O28B11:Tm, using density functional theory with a short-range description similar to that for crystalline solids and by considering the Tm 4f states as core states. Our results show that the valence band is formed by broadband states with a strong presence of the O − 2p orbital states in both materials. The thulium-doped structure shows an increased band gap, indicating the strong presence of this rare earth in connection with the oxygen. Both materials exhibit a narrow band gap. Calculations related to the electronic transition of the orbitals between the highest occupied valence band and the lowest unoccupied conduction band and the density charge show a significant contribution of bismuth and oxygen in the formation of both materials. Our results present important information that can assist in the investigation of the technological applications of devices with a design focus for solid-state lasers. |
| Databáze: | OpenAIRE |
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