Evaluation of the electronic, optical, elastic, mechanical, and vibrational properties of B2O3 using hybrid functional

Autor:	Geoffrey Tse
Rok vydání:	2022
Předmět:	Statistical and Nonlinear Physics Condensed Matter Physics
Zdroj:	Modern Physics Letters B. 36
ISSN:	1793-6640 0217-9849
DOI:	10.1142/s0217984922501020
Popis:	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 [Formula: see text] 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.
Databáze:	OpenAIRE
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