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Electronic structure,optical dielectric constant and born effective charge of EuAlO3 |
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| Institution: | 1. Department of Physics, Bose Institute, 93/1 Acharya Prafulla Chandra Road, Kolkata 700009, India;2. Department of Condensed Matter Physics and Material Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098, India;3. Institute of Materials Research and Engineering, Agency for Science, Technology and Research, 3 Research Link, Singapore 117602, Singapore;1. School of Computer Science, ShaanXi Normal University, Xi’an, ShaanXi, 710062, PR China;2. School of Computer, Qinghai Normal University, Xining, Qinghai, 810008, PR China;1. Departamento de Física Aplicada I, Escuela Técnica Superior de Ingeniería, Universidad del País Vasco, Alameda Urquijo s/n 48013, Bilbao, Spain;2. Institute for Solid State Physics and Chemistry, Uzhgorod University, 88000 Uzhgorod, Ukraine;1. Key Laboratory of Nonferrous Materials and New Processing Technology, Ministry of Education, Guilin University of Technology, Guilin 541004, China;2. Laboratoire Structures, Propriétés et Modélisation des Solides, Ecole Centrale Paris, CNRS-UMR8580, Grande voie des Vignes 92295, Châtenay-Malabry Cedex, France;3. Thales Research and Technology, Ceramics and Packaging Department, Domaine de Corbeville 91404, Orsay, France |
| Abstract: | EuAlO3 (EAO) is synthesized by the sol–gel process. The Rietveld refinement of the X-ray diffraction data shows that the material has orthorhombic structure with Pbnm space group. The density functional theory calculations are initiated with the experimental lattice parameters. The full potential linearized augmented plane wave method and projector augmented wave method are used to investigate the ground state properties of EAO. An indirect band gap of 1.8 eV is observed with the valence band maximum at the Γ point and the conduction band minimum at the R point. The X-ray photoemission spectroscopy (XPS) spectra of EAO are obtained in the energy window of 0–1000 eV. Using the electronic density of states, the valence band (VB) spectrum of EAO is generated and compared with the observed VB-XPS spectrum. The optical dielectric constant and the refractive index of the material are calculated for the photon energy radiation. The optical properties show a considerable anisotropy in the material. The Born effective charge of various elements and the dielectric tensor of EAO have been calculated. |
| Keywords: | A Optical materials B Sol–gel growth C Ab initio calculations C X-ray diffraction D Electronic structure |
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