First principles study of the structural,elastic, electronic and optical properties of CaSrTt (Tt=Si,Ge, Sn and Pb) |
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| Authors: | A. Saoudi A. Hachemi A. Ferhat-Hamida Y. Medkour M. Reffas H. Hachemi M. Maamache |
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| Affiliation: | 1. Laboratory of Physics Quantic and Dynamic Systems, Department of physics, Faculty of Sciences, University of Setif, 19000 Setif, Algeria;2. Laboratoire d''Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif, Algérie;3. Laboratory for developing New Materials and their Characterization, department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria;4. Department of electronic, Faculty of Sciences engineering, University of Setif, 19000 Setif, Algeria;1. Key Laboratory of Modern Acoustics and Institute of Acoustics, Nanjing University, Nanjing 210093, China;2. Centre for Audio, Acoustics and Vibration, Faculty of Engineering and IT, University of Technology Sydney, NSW 2007, Australia;3. School of Mechanical and Chemical Engineering, The University of Western Australia, WA 6009, Australia;1. Laboratoire d’Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Département de Physique, Faculté des Sciences, University de Sétif 1, 19000 Sétif, Algeria;2. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria;3. Institute of Optics and Precision Mechanics, University of Setif 1, 19000 Setif, Algeria;4. Unité de Recherche Matériaux Emergents, University of Setif 1, 19000 Setif, Algeria;5. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;6. Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria;1. Interdisciplinary Materials Research Center, School of Materials Science and Engineering, Tongji Univ., 4800 Caoan Rd., Shanghai, 201804, China;2. Department of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China;3. Institute of Physical Science and Information Technology, Anhui University, Hefei, 230601, China;1. Institut für Allgemeine, Anorganische und Theoretische Chemie, Leopold-Franzens-Universität Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria;2. Institut für Mineralogie und Petrographie, Leopold-Franzens-Universität Innsbruck, Innrain 52, A-6020 Innsbruck, Austria;3. Institut für Anorganische und Analytische Chemie and NRW Graduate School of Chemistry, Universität Münster, Corrensstraße 30, d-48149 Münster, Germany;4. Institut für Physikalische Chemie, Universität Münster, Corrensstraße 28/30, D-48149 Münster, Germany;5. MEET Batterieforschungszentrum, Universität Münster, Corrensstraße 46, D-48149 Münster, Germany |
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| Abstract: | We present an ab initio study of the structural, elastic, electronic and optical properties of CaSrTt (Tt=Si, Ge, Sn and Pb) compounds. To more-accurately describe the properties of these materials, the calculations were based on the DFT theory with the generalized gradient approximation (GGA). In particular, the calculated lattice constants are in good agreement with the experimental results, with a deviation less than 0.67%, 2.74% and 1.7% for a, b and c, respectively. For the equilibrium volume, the deviation does not exceed 4.7%. Single-crystal elastic stiffness (Cij) values were calculated and the polycrystalline elastic moduli (B and G) were estimated utilizing Voigt, Reuss and Hill’s approximations. The electronic band-structure calculations indicate that these compounds are semiconductors, in agreement with the literature data on their Ae2Tt analogues. The dielectric function, refractive index, extinction coefficient, reflectivity spectrum and electron energy loss are calculated over a spectral range from 0 to 45 eV.Unfortunately, there is no available previous study for comparison. |
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