Structural,elastic, electronic and optical properties of the cubic perovskites CaXO3 (X=Hf and Sn) |
| |
| Authors: | D. Cherrad D. Maouche M. Reffas A. Benamrani |
| |
| Affiliation: | 1. Department of Physics, Faculty of Sciences, University of Setif, Algeria;2. Laboratory for Developing New Materials and their Characterizations, University of Setif, Algeria;1. Laboratory of Physical Chemistry of Materials, Department of Physics, Faculty of Sciences of Monastir, University of Monastir, 5019, Tunisia;2. Laboratory for Research in Energy and Matter, CNSTN, Sidi Thabet Technopark, 2020, Tunisia;3. Department of Physics, Faculty of Science and Arts in Samtha, Jazan University, Jazan, Saudi Arabia;4. Laboratory of Applied Physics, Faculty of Sciences of Sfax, University of Sfax, PB 1171, 3000, Sfax, Tunisia;5. Institut Neel, CNRS–Université J. Fourier, BP166, 38042, Grenoble, France;1. College of Materials Science and Engineering, State Key Laboratory of Material Processing and Die & Mould Technology, Huazhong University of Science and Technology, Wuhan 430074, PR China;2. Research Institute of Huazhong University of Science and Technology in Shenzhen, Shenzhen 518057, China;3. Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, CAS, Shanghai 201204, PR China;1. Department of Physics, Shahr-e-Qods Branch, Islamic Azad University, Tehran, Iran;2. Department of Physics, Iran University of Science and Technology, Tehran, Iran;3. Young Researchers and Elite Club, South Tehran Branch, Islamic Azad University, Tehran, Iran;4. Computational Materials Science Laboratory, Nano Research and Training Center, NRTC, Iran;1. Union Research Center of Fuel Cell, China University of Mining & Technology, Beijing, 100083, China;2. State Key Laboratory of Power Systems, Department of Thermal Engineering, Tsinghua University, Beijing, 100084, China;3. Optoelectronics and Energy & Collaborative Innovation Centre of Suzhou Nano Science and Technology, Soochow University, Suzhou, 215006, China;4. School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive NW, Atlanta, GA, 30332, USA |
| |
| Abstract: | The structural, elastic, electronic and optical properties of CaXO3 compounds with the cubic perovskites structure have been investigated, by employing a first principles method, using the plane wave pseudo potential calculations (PP-PW), based on the density functional theory (DFT), within the local density approximation (LDA). The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk, shear and Young’s moduli for ideal monocrystalline and for polycrystalline CaXO3 aggregates which we have classified as ductile in nature. Band structures reveal that these compounds are indirect energy band gap (R-G) semiconductors; the analysis of the site and momentum projected densities, valence charge density bond length, bond population and Milliken charges, shows that bonding is of covalent–ionic nature. We have found that the elastic constants C11, C12, C44 are in good correlation with the bonding properties. The optical constants, including the dielectric function, optical reflectivity, refractive index and electron energy loss, are calculated for radiation up to 20 eV. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
