Phase stability, mechanical, electronic and thermodynamic properties of the Ga3Sc compound: An ab-initio study

• Published in: Inorganic chemistry communications 2020-12, Vol.122, p.108304, Article 108304
• Main Authors: Semari, F., Boulechfar, R., Dahmane, F., Abdiche, A., Ahmed, R., Naqib, S.H., Bouhemadou, A., Khenata, R., Wang, X.T.
• Format: Article
• Language: English
• Subjects: DFT; Elastic properties; Electronic properties; FP-LAPW; Intermetallic Ga3Sc compound; Thermodynamic properties
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2020.108304

[Display omitted] •Structural, electronic and elastic properties of Ga3Sc intermetallic compound were investigated via DFT.•Phase stability and structure of Ga3Sc in L12 and D022 and D023 phases were studied for the first time.•Pressure dependent electronic and bonding characters of Ga3Sc polymorphs were studied for the first time.•Various thermo-physical properties were investigated within the quasi-harmonic approximation.•Theoretical results showed good agreement with prior experimental and theoretical findings, where available. In this paper, we present computational results of the structural, mechanical, electronic, elastic, and thermal properties of the binary intermetallic compound Ga3Sc by using the full potential linearized augmented plane wave method. The total energy calculations reveal that the cubic L12 structure for Ga3Sc is more stable than the tetragonal D022 and D023 structures. The ground-state structural and mechanical properties including the lattice constants (a, c), bulk modulus (B) and its pressure derivative (B′) are estimated by different approximations. The single-crystal elastic constants Cij are calculated. Similarly, the shear modulus (GH), Young’s modulus (E), Poisson’s ratio (ν), and the elastic anisotropy factor (A) are also derived for polycrystalline Ga3Sc using the Voigt-Reuss-Hill approximations. Analysis of the calculated elastic constants Cij, B/G ratios and the Cauchy pressure (C12–C44) shows that these compounds are mechanically stable and brittle in nature. The electronic and bonding properties are discussed from the calculations of band structures, densities of states and electron charge densities. The quasi-harmonic Debye model is used to predict thermodynamic properties of Ga3Sc at different temperatures and pressures.