Electronic structure and optical properties of RbPb2Br5 |
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| Institution: | 1. Department of Electrical Engineering and Electronics, Don State Technical University, 1 Gagarin Square, 344010 Rostov-on-Don, Russian Federation;2. Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, UA-03142 Kyiv, Ukraine;3. Laboratory of Crystal Growth, Institute of Geology and Mineralogy, SB RAS, 630090 Novosibirsk, Russian Federation;4. Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, 630090 Novosibirsk, Russian Federation;1. Applied Science College, Harbin University of Science and Technology, Harbin 150080, China;2. State Key Laboratory of Crystal Material, Shandong University, Jinan 250100, China;3. Department of the Applied Chemistry, Harbin Institute of Technology, Harbin 150001, China;1. Laboratory of Quantum Physics of Matter and Mathematical Modeling (LPQ3M), Faculty of Sciences and Technology, Mascara University, 29000, Algeria;2. Department of Physics Engineering, 34469, Istanbul Technical University, Turkey;3. Faculty of Exact Sciences, University of Mascara, 29000, Mascara, Algeria;1. Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, Mascara 29000, Algeria;2. Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam;3. Division of Computational Mechatronics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam;4. Faculty of Electrical & Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City, Vietnam;5. Computational Optics Research Group, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam;6. Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam;7. Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, UA-03232 Kyiv, Ukraine;1. Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam;2. Faculty of Electrical & Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City, Vietnam;3. Department of Electrical Engineering and Electronics, Don State Technical University, 1 Gagarin Square, 344010 Rostov-on-Don, Russian Federation;4. Department of Computational Technique and Automated System Software, Don State Technical University, 1 Gagarin Square, 344010 Rostov-on-Don, Russian Federation;5. Faculty of Engineering, Vietnamese German University, Thu Dau Mot City, Binh Duong Province, Vietnam;6. Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, 03142, Kyiv, Ukraine;7. Department of Inorganic and Physical Chemistry, Lesya Ukrainka Eastern European National University, 13 Voli Avenue, 43025, Lutsk, Ukraine |
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| Abstract: | We report on density functional theory (DFT) calculations of the total and partial densities of states of rubidium dilead pentabromide, RbPb2Br5, employing the augmented plane wave+local orbitals (APW+lo) method as incorporated in the WIEN2k package. The calculations indicate that the Pb 6s and Br 4p states are the dominant contributors to the valence band: their main contributions are found to occur at the bottom and at the top of the band, respectively. Our calculations reveal that the bottom of the conduction band is formed predominantly from contributions of the unoccupied Pb 6p states. Data of total DOS derived in the present DFT calculations are found to be in agreement with the experimental X-ray photoelectron valence-band spectrum of this compound. The predominant contributions of the Br 4p states at the top of the valence band of rubidium dilead pentabromide are confirmed by comparison on a common energy scale of the X-ray emission band representing the energy distribution of the valence Br p states and the X-ray photoelectron valence-band spectrum of the RbPb2Br5 single crystal. Main optical characteristics of RbPb2Br5, such as dispersion of the absorption coefficient, real and imaginary parts of dielectric function, electron energy-loss spectrum, refractive index, extinction coefficient and optical reflectivity are explored for RbPb2Br5 by the DFT calculations. |
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| Keywords: | A Semiconductors A Optical materials C ab initio calculations D Electronic structure D Optical properties |
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