Structure and electronic properties of MNO3 (M: Li,Na, K,NH4) under pressure: DFT-D study |
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| Affiliation: | 1. Department of Theoretical Physics, Kemerovo State University, Krasnaya 6, Kemerovo 650043, Russia;2. Department of General Physics, Kemerovo State University, Krasnaya 6, Kemerovo 650043, Russia;1. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Lavrentyev Av., 3, RU-630090 Novosibirsk, Russian Federation;2. Novosibirsk State University, Pirogova Street, 2, RU-630090 Novosibirsk, Russian Federation;3. Belgorod State Technological University named after V.G. Shukhov, Kostukov Av., 46, RU-308012 Belgorod, Russian Federation;1. Department of Physics, Konan University, 8-9-1 Okamoto, Higashinada-ku, Kobe 658-8501, Japan;2. Japan Synchrotoron Radiation Research Institute and SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198, Japan;3. Nanotube Research Center, Advanced Industrial Science and Technology, Central 4, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562, Japan;4. Department of Physics, Faculty of Science, Tokyo Metropolitan University, 1-1 Minami-Ohsawa, Hachioji, Tokyo 192-0397, Japan;5. National Institute for Information and Communications Technology, 588-2 Iwaoka, Nishi-ku, Kobe 651-2492, Japan;1. School of Applied Physics and Materials, Wuyi University, Jiangmen 529020, China;2. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;1. Ministry of Science and Technology, Baghdad, Iraq;2. Department of Physics, College of Science, Mustansiriyah University, Baghdad, Iraq;1. Department of Experimental Physics and Information-measuring Technology, Lesya Ukrainka Eastern European National University, 13 Voli Avenue, 43025 Lutsk, Ukraine;2. Department of Inorganic and Physical Chemistry, Lesya Ukrainka Eastern European National University, 13 Voli Avenue, 43025 Lutsk, Ukraine;3. Institute of Optoelectronics and Measuring Systems, Faculty of Electrical Engineering, Czestochowa University of Technology, Armii Krajowej 17, 42-200 Czestochowa, Poland;4. Institute of Physics, J. Dlugosz University, Armii Krajowej 13/15, 42-200 Czestochowa, Poland |
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| Abstract: | The structural and electronic properties of crystalline nitrates have been investigated within the framework of density functional theory including van der Waals interactions. Pressure behavior of nitrates has been investigated using semiempirical dispersion correction scheme DFT-D. The optimizations of the crystal structures have been done with full relaxation of the atomic positions and lattice parameters under the experimentally determined crystal symmetries. The pressure dependences of geometrical parameters, band gaps, densities of states, charge distributions, overlap populations and atomic charges are computed. The predicted results agree well with the available experimental data. |
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| Keywords: | Inorganic compounds Ab initio calculations Crystal structure Electronic structure |
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