First-principles study of structural, elastic, electronic and optical properties of SrMO3 (M=Ti and Sn) |
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| Authors: | B Ghebouli MA Ghebouli T Chihi M Fatmi S Boucetta M Reffas |
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| Institution: | 1. Laboratoire d’Etudes de Surfaces et Interfaces des Materiaux Solides (LESIMS), Université Ferhat Abbas, Setif 19000, Algérie;2. Département de Physique, Centre Universitaire, Bordj Bou-Arréridj 34000, Algérie;3. Laboratoire d’Elaboration de Nouveaux Materiaux et leurs Caractérisation (ENMC), Université Ferhat Abbas, Sétif 19000, Algérie;4. Laboratoire de Physique et Mecanique des Materiaux Metalliques (LPMMM), Université Ferhat Abbas, Sétif 19000, Algérie;5. Département de Physique, Faculté des Sciences, Université Ferhat Abbas, Sétif 19000, Algérie;1. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, A.P. 70-360, Ciudad de México, 04510, Mexico;2. Escuela Superior de Ingeniería Mecánica y Eléctrica-Culhuacán, Instituto Politécnico Nacional, Av. Santa Ana 1000, Ciudad de México, 04440, Mexico;3. Departamento de Física, Universidad de Sonora, Hermosillo, 83000, Mexico;4. Facultad de Ciencias, Universidad Nacional Autónoma de México, A.P. 70-399, Ciudad de México, 04510, Mexico;1. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 Pervomaiskaya str., 620990 Ekaterinburg, Russian Federation;2. Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, 18 Kovalevskaya str., 620990 Ekaterinburg, Russian Federation;1. Department of Materials Science and Engineering, University of Rajshahi, Rajshahi, 6205, Bangladesh;2. Bangamata Sheikh Fojilatunnesa Mujib Science and Technology University, Jamalpur, 2012, Bangladesh;3. Department of Physics, Mawlana Bhashani Science and Technology University, Santosh, Tangail, 1902, Bangladesh;4. Department of Electronic and Telecommunication Engineering, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalgonj, 8100, Bangladesh;5. Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong, 4318, Bangladesh |
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| Abstract: | We present structural, elastic, electronic and optical properties of the perovskites SrMO3 (M=Ti, and Sn) for different pressure. The computational method is based on the pseudo-potential plane wave method (PP-PW). The exchange-correlation energy is described in the generalized gradient approximation (GGA). The calculated equilibrium lattice parameters are in reasonable agreement with the available experimental data. This work shows that the perovskites SrTiO3, and SrSnO3 are mechanically stable and present an indirect band gaps at the Fermi level. Applied pressure does not change the shape of the total valence electronic charge density and most of the electronic charge density is shifted toward O atom. Furthermore, in order to understand the optical properties of SrMO3, the dielectric function, absorption coefficient, optical reflectivity, refractive index, extinction coefficient and electron energy-loss are calculated for radiation up to 80 eV. The enhancement of pressure decreases the dielectric function and refractive indices of SrTiO3 and SrSnO3. |
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| Keywords: | C Band structure D Electronic properties D Optical properties D Structural properties |
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