Theoretical prediction of the structural,elastic, electronic,optical and thermal properties of the cubic perovskites CsXF3 (X = Ca,Sr and Hg) under pressure effect |
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| Affiliation: | 1. Laboratory for Studying Surfaces and Interfaces of Solids Materials, Department of Physics, Faculty of Sciences, University of Setif, 19000 Setif, Algeria;2. Department of Physics, University Center of Bordj Bou-Arreridj, 34000, Algeria;3. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria;4. Laboratory of Physics and Mechanics of Metallic Materials (LP3M), University of Ferhat Abbas, 19000 Setif, Algeria;5. Laboratory of Quantum Physics and Mathematical Modeling, Department of Technology, University of Mascara, 29000 Mascara, Algeria;6. Laboratory of Magnetic Materials, Faculty of Sciences, University of Djillali Liabes of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes, Algeria;7. Laboratoire de Physique Théorique, département de Physique École Préparatoire, Sciences et Techniques, B.P. 230, 13000 Tlemcen, Algeria;11. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;1. Departamento de Ciências Exatas, Tecnológicas e Humanas, Universidade Federal Rural do Semi-Árido, Campus Angicos, 59515-000 Angicos-RN, Brazil;2. Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN, Brazil;3. Centro de Educação e Saúde, Universidade Federal de Campina Grande, Campus Cuité, 58175-000 Cuité-PB, Brazil;1. Department of Electronic and Communication, Pranveer Singh Institute of Technology, Kanpur, UP, India;2. Department Physics, Birla Institute of Technology, Mesra Ranchi, Jharkhand, India;3. Department of Physics, National Defence Academy, Pune, Maharashtra, India;4. Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli 229001, India;5. Department of Basic Science & Humanities, Pranveer Singh Institute of Technology, Kanpur, UP, India;1. College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan''an District, Chongqing 400065, PR China;2. Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland;3. Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu 50411, Estonia;4. Institute of Physics, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa, Poland;5. Institute of Physics, Kazimierz Wielki University, Weyssenhoffa 11, 85-072 Bydgoszcz, Poland;6. New Technologies – Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czechia;7. School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia;1. Physics Department, Rabigh College of Science and Art, King Abdulaziz University, P.O. Box 344, Rabigh 21911, Saudi Arabia;2. Department of Physics, Faculty of Science, The Hashemite University, Zarqa 13115, Jordan |
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| Abstract: | Some physical properties of the cubic perovskites CsXF3 (X = Ca, Sr and Hg) have been investigated using pseudopotential plane-wave method based on the density functional theory. The calculated lattice parameters within GGA and LDA agree reasonably with the available experimental data. The elastic constants and their pressure derivatives are predicted using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus, Poisson's ratio and Lamé’s constants for ideal polycrystalline aggregates. The analysis of B/G ratio indicates that CsXF3 (X = Ca, Sr and Hg) are ductile materials. The thermal effect on the volume, bulk modulus, heat capacity and Debye temperature was predicted. |
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