First-principles structural, electronic, optical and bonding properties of scandium-based ternary indide system Sc 5 T 2
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Bull Mater Sci (2020) 43:284 https://doi.org/10.1007/s12034-020-02251-y
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First-principles structural, electronic, optical and bonding properties of scandium-based ternary indide system Sc5T2In4 (T = Ni, Pd, Pt) SIDRA SHAFIQ1, ALTAF HUSSAIN1,*, MUHAMMAD NASIR RASUL1, SARDAR SIKANDAR HAYAT2, FAISAL IQBAL1 and MUHAMMAD AMIR RAFIQ1 1
Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan Department of Physics, International Islamic University, Islamabad 44000, Pakistan *Author for correspondence ([email protected]) 2
MS received 5 April 2020; accepted 8 July 2020 Abstract. The structural, electronic and optical properties of rare-earth, scandium-based compounds within the family of RE5-T2-In4 (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. Keywords.
1.
Rare-earth; DFT; optical properties; intermetallics; OLCAO.
Introduction
Intermetallics are fascinating class of materials. They are captivating attention due to their unique physical and mechanical properties having intermediate position between metallic and non-metallic materials [1]. Various structure types and special electronic, magnetic, superconductive and optical properties associated with rare-earth transition metal intermetallics have generated interest in solid-state community [2–6]. Many structure types of intermetallic compounds in ternary RE-T-In (RE: rare-earth, T: transition metal) system have been studied during last three decades by Kalychak and others [6]. The crystal chemistry and chemical bonding of RE-T-In compounds are highly dependent on the composition. These ternary systems have variety of compounds with comparatively large unit cells. Rare-earth-rich compounds have typical intermetallic structure with relatively large coordination number, as found in close-packed structures. A vast number of compounds in RE-T-In system along with their crystallographic data have been reported in a detailed review [2]. These ternary indide
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