Electronic and thermodynamic properties of ReB2 under high pressure and temperature |
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| Authors: | Feng Peng Qiang Liu Hongzhi Fu Xiangdong Yang |
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| Affiliation: | 1. College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China;2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;1. Instituto de Química Aplicada, Universidad del Papaloapan, Circuito Central 200, Parque Industrial, 68301 Tuxtepec, Oaxaca, Mexico;2. Institut für Geowissenschaften, Goethe-Universität Frankfurt, Altenhöferallee 1, 60438 Frankfurt a.M., Germany;3. Advanced Light Source, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA;4. Accelrys, 334 Science Park, Cambridge, UK;1. Unité de Technologies Chimiques et Biologiques pour la Santé, U1022 INSERM, UMR8258 CNRS, Faculté des Sciences Pharmaceutiques et Biologiques, Université Paris Descartes, Sorbonne Paris Cité, 4 Avenue de l''Observatoire, 75006 Paris, France;2. Laboratoire Ondes et Matière d''Aquitaine, Université de Bordeaux, UMR CNRS 5798, 351 cours de la Libération, 33 405 Talence Cedex, France;1. Nanyang Technological University, 50 Nanyang Avenue, 639798 Singapore;2. National Institute for Materials Science, 102-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan;1. Institute of Metallurgy and Materials Science, Polish Academy of Sciences, Cracow, Poland;2. Faculty of Non-Ferrous Metals, AGH University of Science and Technology, Cracow, Poland;3. Foundry Research Institute, Cracow, Poland;4. Motor Transport Institute, Warsaw, Poland;1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;2. Physics Department, Sichuan Normal University, Chengdu 610068, China |
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| Abstract: | First-principles calculations of the crystal structures of rhenium diboride (ReB2) have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as with some of the existing model calculations. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained with the first-principles calculations, is applied to the study of the thermal and vibrational effects. The structural parameters, thermal expansions, heat capacities, Grüneisen parameters and Debye temperatures dependence on the temperature and pressure are obtained in the whole pressure range from 0 to 70 GPa and temperature range from 0 to 2000 K as well as compared with available data. |
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