First-principles investigation of the ternary scandium based inverse-perovskite carbides Sc3AC (A = Al,Ga, In and Tl) |
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| Institution: | 1. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria;2. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, 230031, People’s Republic of China;2. High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei, 230031, People’s Republic of China;3. Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing, 210093, People’s Republic of China;1. Department of Earth Sciences, University College London, Gower Street, London WCE1 6BT, United Kingdom;2. School of Earth and Environment, University of Leeds, Leeds LS2 9JT, United Kingdom;3. School of Environmental Sciences, Jane Herdman Laboratories, University of Liverpool, L69 3GP, United Kingdom;1. Department of Materials Structure Science, Sokendai (The Graduate University for Advanced Studies), Tokai, Ibaraki 319-1106, Japan;2. Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), Tokai, Ibaraki 319-1106, Japan;3. State Key Laboratory for Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China;1. Centre for Advanced Studies in Physics, Government College University, Lahore, 54000, Pakistan;2. Department of Physics, University of the Punjab, Lahore 54590, Pakistan;3. Department of Physics, Goa University, Goa 403 206, India;1. Department of Physics, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan;2. Department of Applied Physics, Graduate School of Engineering, Nagoya University, Nagoya 464-8603, Japan;3. Department of Chemistry, Faculty of Mathematics and Natural Sciences, Humboldt-Universität zu Berlin, Brook-Taylor-Strasse 2, Berlin 12489, Germany;4. Institute for Advanced Research, Nagoya University, Nagoya 464-8601, Japan;5. Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto 606-8502, Japan;6. Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan |
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| Abstract: | Based on first-principles approach, we present a comparative study of structural, electronic, elastic and thermo-dynamical properties of the series of inverse-perovskites Sc3AC, with A = Al, Ga, In and Tl. The calculated equilibrium lattice constants are in excellent agreement with the experimental and available theoretical data. The electronic band structures and densities of states profiles show that the studied compounds are conductors. Analysis of atomic site projected local density of states and charge densities reveals that a mixture of covalent–ionic–metallic characterizes the chemical bonding of the considered inverse-perovskites. Pressure dependence up to 40 GPa of the single-crystal and polycrystalline elastic constants has been investigated in details. The computed B/G ratios show that all Sc3AC compounds are brittle. We have estimated the sound velocities in the principal directions. Through the quasi-harmonic Debye model, in which the phononic effects are taken into account, the temperature and pressure effects on the lattice constant, bulk modulus, heat capacity and Debye temperature are performed. |
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