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- Title
Evaluation of the electronic, optical, elastic, mechanical, and vibrational properties of B<sub>2</sub>O<sub>3</sub> using hybrid functional.
- Abstract
In this paper, the electronic, optical, elastic, mechanical, and vibrational properties of glass B2O3 have been investigated. Simulations have been carried out including the P3121 structure. Our nonlocal empirical hybrid has accurately described the electronic band structure and band gap energy E g of the material. Our optical absorption plot has correctly identified the type of the glass B2O3 structure. The absorption plot also shows the interband indirect transitions from the valance O 2p1 to conduction B 2p4 orbitals. We have also included the elastic constants and phonon dispersions to test the dynamic stability of the systems. Our theoretical findings bear fundamental interests in the development of complicated amorphous nanostructures.
- Subjects
ELECTRONIC band structure; BAND gaps; DYNAMICAL systems; DYNAMIC stability; ENERGY bands
- Publication
Modern Physics Letters B, 2022, Vol 36, Issue 22, p1
- ISSN
0217-9849
- Publication type
Article
- DOI
10.1142/S0217984922501020