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

Tse, Geoffrey1,2,3

2022-08-10

10.1142/S0217984922501020

MODERN PHYSICS LETTERS B   Impact Factor & Quartile

0217-9849

1793-6640

In this paper, the electronic, optical, elastic, mechanical, and vibrational properties of glass B2O3 have been investigated. Simulations have been carried out including the P3(1)21 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 2p(1) to conduction B 2p(4) 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.

B2O3 HSE03 electronic optical elastic mechanical

SCI

English

First ; Corresponding

Shenzhen-Hong Kong cooperation zone for technology and innovation[HZQB-KCZYB-2020050]

Physics

Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical

WOS:000846835000009

WORLD SCIENTIFIC PUBL CO PTE LTD

PHYSICS

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn SIQSE, Shenzhen, Peoples R China
2.Hefei Natl Lab, Int Quantum Acad SIQA, Shenzhen, Peoples R China
3.Hefei Natl Lab, Shenzhen Branch, Shenzhen, Peoples R China

Tse, Geoffrey. Evaluation of the electronic, optical, elastic, mechanical, and vibrational properties of B2O3 using hybrid functional[J]. MODERN PHYSICS LETTERS B,2022,36(22).

Tse, Geoffrey.(2022).Evaluation of the electronic, optical, elastic, mechanical, and vibrational properties of B2O3 using hybrid functional.MODERN PHYSICS LETTERS B,36(22).

Tse, Geoffrey."Evaluation of the electronic, optical, elastic, mechanical, and vibrational properties of B2O3 using hybrid functional".MODERN PHYSICS LETTERS B 36.22(2022).