First principles study of electronic structure and optical properties of double perovskite Ba2(InM)O6 [M=Nb,Ta] |
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| Authors: | Alo Dutta T.P. Sinha |
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| Affiliation: | 1. School of Science, Chongqing University of Technology, Chongqing 400054, People''s Republic of China;2. Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, Kitakyushu, Fukuoka, 808–0196, Japan;1. College of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, PR China;2. Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, PR China;1. Materials Growth and Simulation Laboratory, Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore, Pakistan;2. Department of Physics, Lahore Garrison University, 54000 Lahore, Pakistan;3. Department of Physics, Riphah International University, Lahore Campus, Lahore, Pakistan;1. IFW Dresden, Helmholtzstr. 20, D-01069, Dresden, Germany;2. Dresden Center for Computational Material Science (DCMS), TU Dresden, 01062, Dresden, Germany;3. Variable Energy Cyclotron Centre, 1/AF, Bidhannagar, Kolkata, 700064, India;4. Department of Physical Sciences, Indian Institute of Science Education and Research Kolkata, Mohanpur, West Bengal, 741246, India;5. Department of Physics, Bose Institute, 93/1, APC Road, Kolkata, 70009, India;1. Superconducting Properties Unit, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan;2. Graduate School of Chemical Sciences and Engineering, Hokkaido University, North 10 West 8, Kita-ku, Sapporo, Hokkaido 060-0810, Japan;3. Computational Materials Science Center, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan;4. Materials Analysis Station, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan;5. Materials Processing Unit, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan;6. Synchrotron X-ray Station at SPring-8, National Institute for Materials Science, Kohto 1-1-1, Sayo-cho, Hyogo 679-5148, Japan |
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| Abstract: | The structural, electronic and optical properties of double perovskite oxides Ba2(InNb)O6 and Ba2(InTa)O6 are investigated by full-potential linearized augmented plane wave method based on density functional theory under generalized gradient approximation. The real and imaginary parts of the dielectric function and the optical constant (refractive index) are calculated. The calculated spectra are compared with the experimental results and are found to be in reasonable agreement. The interband contributions to the optical properties of these perovskite oxides have been analyzed. |
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