Electronic band structure and optoelectronic properties of double perovskite Sr2MgMoO6 through modified Becke-Johnson potential |
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| Affiliation: | 1. Laboratoire de Physique de la Matière Condensée, Faculté des Sciences de Tunis, Tunis -El Manar University, 2092 Tunis, Tunisia;2. King Khalid University, College of Science, Physics, Department, P.O. Box 9004, Abha 61413, Saudi Arabia;3. Department of Physics, College of Science, Qassim University, Buraidah 51452, Saudi Arabia;1. Materials Modeling Lab, Department of Physics, Islamia College Peshawar, P.O. Box 25120, Pakistan;2. New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;3. Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan;4. Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;5. Department of Engineering, College of Engineering, King Saud University, Riyadh, Saudi Arabia;1. Department of Physics, Vel Tech Rangarajan Dr. Sagunthala R & D Institute of Science and Technology, Avadi, Chennai 600 062, Tamil Nadu, India;2. Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603 102, India;3. Centre for Crystal Growth, School of Advanced Sciences, VIT, Vellore 632 014, Tamil Nadu, India;1. Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000, Algeria;2. Laboratoire de Chimie Physique des Macromolécules et Interfaces Biologiques, Université de Mascara, Algeria;3. Department of Physics, Faculty of Science, Gazi University, 06500 Ankara, Turkey;1. Centre for Advanced Studies in Physics, Government College University, Lahore, 54000, Pakistan;2. Department of Physics, University of the Punjab, Lahore 54590, Pakistan;3. Department of Physics, Goa University, Goa 403 206, India;1. Department of Physics, Bose Institute, 93/1, A.P.C. Road, Kolkata 700009, India;2. Department of Chemical Sciences and Centre for Advanced Functional Materials, Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur 741246, India;3. Department of Condensed Matter Physics and Material Sciences, S.N. Bose National Centre for Basic Sciences, Block – JD, Sector – III, Salt Lake, Kolkata 700106, India |
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| Abstract: | The crystal structure, electronic and optical properties of double perovskite Sr2MgMoO6 have been calculated by using the full-potential linear augmented plane wave (FP-LAPW) method. The band structure and density of states (DOS) were carried out by the modified Becke–Johnson (mBJ) exchange potential approximation based on the density functional theory (DFT). The calculated band structure shows a direct band gap (Γ–Γ) of 2.663 eV for Sr2MgMoO6. The compound Sr2MgMoO6 has a triclinic structure with the space group I-1, the lattice parameters a=5.5666 Å, b=5.5661 Å and c=7.9191 Å, which are used in our calculations. The optical parameters, like dielectric constant, refractive index, reflectivity and energy loss function were also calculated and analyzed. This work provides the first quantitative theoretical prediction of the optical properties and electronic structure for the triclinic phase of Sr2MgMoO6. |
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| Keywords: | Double perovskite mBJ method Electronic structure Optical properties |
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