Theoretical investigation of the electronic structure,optical, elastic,hardness and thermodynamics properties of jadeite |
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| Affiliation: | 1. State Key Laboratory of Geohazard Prevention and Geoenvironment Protection, Chengdu University of Technology, Chengdu 610059, PR China;2. College of Tourism and Urban–Rural Planning, Chengdu University of Technology, Chengdu 610059, PR China;3. College of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu 610059, PR China;1. Department of Chemistry, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005, U.P., India;2. Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi 221005, U.P., India;1. S. V. College, Aligarh, Dr. B. R. Ambedkar University, Agra, India;2. Department of Applied Physics, Aligarh Muslim University, Aligarh 202002, India;3. Department of Physics, Central University of Rajasthan, NH-8, Bandarsindri 305817, Rajasthan, India;1. Department of Product Development, Phoenix Silicon International Corporation, Hsinchu 300, Taiwan, ROC;2. Department of Mechanical Engineering, National Taiwan University, Taipei 106, Taiwan, ROC;1. Sensors and Nanotechnology Group, CSIR-CEERI, Pilani, Rajasthan, India;2. Nanomaterials and Device Research Laboratory, School of Nano Science and Technology, National Institute of Technology Calicut, Kerala, India;3. Department of ECE, B.K. Birla Institute of Engineering and Technology, Pilani, Rajasthan, India;1. Institute of Fluid Physics, CAEP, Mianyang 621900, China;2. Key Laboratory of Science and Technology on High Energy Laser, CAEP, Mianyang 621900, China |
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| Abstract: | A detailed theoretical study of the electronic structure, optical, elastic and thermodynamics properties of jadeite have been performed by means of the first principles based on the state-of-the-art of density functional theory within the generalized gradient approximation. The optimized lattice constants and the atomic positions are in good agreement with experimental data. The total density of states and partial density of states of jadeite have been discussed. The energy gap has been calculated along the Γ direction found to be 5.338 eV, which shows that jadeite has wide direct band gap. The optical properties, such as the dielectric function, refractive index, extinction coefficient, reflectivity coefficient, loss function and absorption coefficient for [100] and [001] directions have been described for the first time in the energy range 0–40 eV. The elastic constants, bulk modulus, Young׳s modulus, anisotropic factor and Poisson׳s ratio have been calculated. Furthermore, the Vickers hardness and Debye temperature of jadeite have been predicted. The calculated values of all above parameters are compared with the available experimental values. |
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| Keywords: | Electronic properties Elastic properties Optical properties Thermodynamic properties |
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