First-principles structural, electronic, optical and bonding properties of scandium-based ternary indide system Sc5T2In4 (T = Ni, Pd, Pt)

• Published in: Bulletin of materials science Vol. 43; no. 1; p. 284
• Main Authors: Shafiq, Sidra, Hussain, Altaf, Rasul, Muhammad Nasir, Hayat, Sardar Sikandar, Iqbal, Faisal, Rafiq, Muhammad Amir
• Format: Journal Article
• Language: English
• Published: Bangalore Indian Academy of Sciences 01.12.2020; Springer Nature B.V
• Subjects: Charge transfer; Chemical bonds; Chemistry and Materials Science; Crystal structure; Density functional theory; Electronic properties; Electrons; Energy; Energy value; Engineering; First principles; Intermetallic compounds; Materials Science; Optical activity; Optical properties; Palladium; Platinum; Rare earth elements; Scandium compounds; Spectra; Ultraviolet radiation; OLCAO; intermetallics; Rare-earth; optical properties; DFT
• DOI: 10.1007/s12034-020-02251-y
• ISSN: 0250-4707

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 group Pbam (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 the complex 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 isotropic nature 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 to plasmonic resonance points. The interatomic bonding characteristics between distinct pair of atoms within each compound have also been elaborated in comprehensive manner.