TY - GEN
T1 - Investigation of structural and electronic properties of boron carbide based on SCAN meta-GGA functional
AU - Ramadhan, Muhammad R.
AU - Al-Khafiiz, Imam M.
AU - Anavisha, Jihan
AU - Napitupulu, Jofim Y.
AU - Tiana, Wanda R.
AU - Astuti, Fahmi
AU - Piliang, M. Zuhnir
N1 - Publisher Copyright:
© 2023 Author(s).
PY - 2023/5/9
Y1 - 2023/5/9
N2 - Boron Carbide (B4C) is one of the known superhard material that can be utilized in many engineering and scientific applications. Here we investigated B4C system in its rhombohedral structure (a=5.17 Å, α=65.52°) by using the meta-GGA functional, SCAN, within density functional theory framework. We observed that the optimized lattice parameters given by the SCAN functional is more realistic compared to the LDA and GGA calculations. From the optimized structure of B4C, we determined the bulk modulus value of 255 GPa which only differs by ∼3 % from experimental data. Furthermore, the underestimation of band gap in LDA and GGA implementations is also remedied, where the meta-GGA, SCAN, functional estimates 1.98 eV insulating gap from density of states calculation. This value is very close to the known experimental observations (2.09 eV).
AB - Boron Carbide (B4C) is one of the known superhard material that can be utilized in many engineering and scientific applications. Here we investigated B4C system in its rhombohedral structure (a=5.17 Å, α=65.52°) by using the meta-GGA functional, SCAN, within density functional theory framework. We observed that the optimized lattice parameters given by the SCAN functional is more realistic compared to the LDA and GGA calculations. From the optimized structure of B4C, we determined the bulk modulus value of 255 GPa which only differs by ∼3 % from experimental data. Furthermore, the underestimation of band gap in LDA and GGA implementations is also remedied, where the meta-GGA, SCAN, functional estimates 1.98 eV insulating gap from density of states calculation. This value is very close to the known experimental observations (2.09 eV).
UR - http://www.scopus.com/inward/record.url?scp=85160403065&partnerID=8YFLogxK
U2 - 10.1063/5.0114223
DO - 10.1063/5.0114223
M3 - Conference contribution
AN - SCOPUS:85160403065
T3 - AIP Conference Proceedings
BT - 2nd International Symposium on Physics and Applications 2021
A2 - Asih, Retno
A2 - Nasori, null
A2 - Saifuddin, null
A2 - Haekal, Muhammad
PB - American Institute of Physics Inc.
T2 - 2nd International Symposium on Physics and Applications 2021, ISPA 2021
Y2 - 13 November 2021 through 14 November 2021
ER -