Article Per Year (5 Year)
p-Index From 2021 - 2026
0.23
P-Index
This Author published in this journals
All Journal Jurnal Sains Materi Indonesia
Muhammad Redo Ramadhan
UPN Veteran Yogyakarta
Engineering Industrial & Manufacturing Engineering Materials Science & Nanotechnology

Published : 1 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 1 Documents
Search

 1 
Dielectric and electronic structure modulation in andalusite through nitrogen and boron substitution: a first-principles study Muhammad Redo Ramadhan; Retno Dwi Nyamiati; Nina Anggita Wardani; Daniel Timotius; Dhimas Arief Dharmawan; Raden Achmad Chairdino Leuveano; Dwi Amalia
Jurnal Sains Materi Indonesia Vol. 28 No. 1 (2026): Jurnal Sains Materi Indonesia
Publisher : BRIN Publishing (Penerbit BRIN)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55981/jsmi.2026.16906

Abstract

The dielectric and electronic properties of Al2SiO5 were studied using density functional theory (DFT) with the GGA PBE and meta-GGA r2SCAN functionals. The orthorhombic andalusite structure was optimized with each functional. Compared with PBE, r2SCAN gave lattice parameters closer to the experimental values and a larger band gap, and was therefore used to examine the substituted structures. Boron and nitrogen were introduced by replacing Al and O, respectively, while P substitution at the Si site was included for comparison. The PDOS of pristine andalusite shows a valence band dominated by O-2p states, with contributions from Al and Si near the conduction-band edge. Both B1 and B2 remained insulating after substitution, with B-O hybridization appearing in the valence band region. In contrast, N and P substitution produced states near the Fermi level. The charge-density-difference maps also show that the distribution of charge depends on the substitution site. B1 shows a more localized redistribution around the B-O region, whereas B2, N, and P produce more anisotropic redistribution. For the insulating B-substituted systems, the dielectric response increased slightly relative to pristine andalusite, accompanied by changes in the refractive index and absorption spectra. These findings indicate that the electronic and dielectric properties of andalusite depend on both the substituting element and its local coordination environment.
Co-Authors Daniel Timotius Dharmawan, Dhimas Arief DWI AMALIA Nina Anggita Wardani Nyamiati, Retno Dwi Raden Achmad Chairdino Leuveano