First-principles study of structural,electronic and optical properties of orthorhombic SrZrO3 |
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| Authors: | Qi-Jun Liu Zheng-Tang Liu Yun-Fang Liu Li-Ping Feng Hao Tian Jian-Gang Ding |
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| Affiliation: | 1. Radiochemistry Division, Bhabha Atomic Research Centre, India;2. Atomic and Molecular Physics Division, Bhabha Atomic Research Centre Trombay, Mumbai 400085, India;1. Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000, Algeria;2. Laboratoire de Microscope Electronique et Sciences des Matériaux, Université des Sciences et de la Technologie Mohamed Boudiaf, département de Génie Physique, BP1505 El m’naouar, Oran, Algeria;3. Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000, Algeria;1. Department of Instrumentation and Control Engineering, Faculty of Mechanical Engineering, CTU in Prague, Technicka 4, 166 07, Prague 6, Czech Republic;2. Department of Physics and Astronomy, College of Science, P.O. Box 2455, King Saud University, Riyadh 11451, Saudi Arabia;3. Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603, Kuala Lumpur, Malaysia;1. Amirkhanov Institute of Physics, Dagestan Scientific Center, Russian Academy of Sciences, Yaragskogo Str. 94, 367003 Makhachkala, Daghestan, Russia;2. South-West State University, Regional Centre of Nanotechnology, 50 Let Octjabrja Str. 94, 305040 Kursk, Russia;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 |
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| Abstract: | We have investigated the structural parameters, electronic structure and optical properties of orthorhombic SrZrO3 using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). Our calculated structural parameters are in good agreement with the previous theoretical and experimental data. Band structure, density of states and chemical bonding have been systematically studied. Furthermore, the complex dielectric function, refractive index, extinction coefficient, optical reflectivity, absorption coefficient, loss function and optical conductivity are calculated, which show an optical anisotropy in the components of polarization directions (100), (010) and (001). |
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