• SARDAR SIKANDAR HAYAT

Articles written in Bulletin of Materials Science

• First-principles structural, electronic, optical and bonding properties of scandium-based ternary indide system Sc$_5$T$_2$In$_4$ (T$=$Ni, Pd, Pt)

The structural, electronic and optical properties of rare-earth, scandium-based compounds within the family of RE$_5$-T$_2$-In$_4$ (T$=$Ni, Pd, Pt) intermetallics are calculated by using density functional theory-based orthogonalized linear combination of atomic orbitals method. The studied compounds crystallize in orthorhombic structure with space groupPbam (No. 55). The electronic properties exhibit conducting features of all three compounds. Charge transfer and crystal strength analysis were carried out by computing bond order and effective charge. Regarding optical properties thecomplex dielectric function, optical conductivity and electron energy loss function have been assessed. All the three compounds demonstrate optically anisotropic behaviour for energy values up to 7.0 eV and turned towards isotropicnature at higher energy (>7.0 eV). Optical conductivity spectra designate that the compounds are optically active for visible to UV light. Two major peaks are observed in energy loss spectra, at 13.2 and 32.6 eV, which correspond toplasmonic resonance points. The interatomic bonding characteristics between distinct pair of atoms within each compound have also been elaborated in comprehensive manner.

• # Bulletin of Materials Science

Volume 43, 2020
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020