Theoretical study of the structural,elastic, electronic and optical properties of XCaF3 (X = K and Rb) |
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| Affiliation: | 1. Laboratory of Studies of Surfaces and Interfaces of Solids Materials, University of Ferhat Abbas, Setif 01, 19000, Algeria;2. Research Unit on Emerging Materials (RUEM), University of Ferhat Abbas, Setif 01, 19000, Algeria;3. Microelectronic Laboratory (LMSE), University of Bachir Ibrahimi, Bordj-Bou-Arreridj, 34000, Algeria;4. Laboratory for Developing New Materials and their Characterizations, University of Ferhat Abbas, Setif 01, 19000, Algeria;5. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia |
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| Abstract: | 
The PLANE WAVE pseudo-potential method within density functional theory (DFT) has been used to investigate the structural, elastic, electronic and optical properties of XCaF3 (X = K and Rb) insulating. The studied compounds show a weak resistance to shear deformation compared to the resistance to the unidirectional compression. KCaF3 and RbCaF3 are considered ductile. The elastic constants and related parameters were predicted. The stiffness is more important in KCaF3, whereas, the lateral expansion is more important in RbCaF3. KCaF3 and RbCaF3 have R- Г indirect band gap. The main peaks in the imaginary part of the dielectric function correspond to the transition from the occupied state F−p to the unoccupied states Ca: s or K, Rb: p. At lower energies, KCaF3 and RbCaF3 show the same optical properties. Under pressure effect, the peaks of imaginary part of dielectric function were shifted toward high energy. |
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| Keywords: | The alkaline earth fluorides Elastic properties Ab initio calculations |
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