Elastic,electronic and thermal properties of topological insulator SmB6: first-principles calculations |
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| Authors: | Li Li Cui-E Hu Mei Tang Guang-Fu Ji |
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| Affiliation: | 1. Department of Physics, College of Computer, Civil Aviation Flight University of China, Guanghan, China;2. College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, China;3. Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu, China;4. Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, China |
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| Abstract: | AbstractThe pressure dependence of the structural, elastic, electronic and thermal properties of Kondo insulator SmB6 have been systematically studied by density functional theory combined with the quasi-harmonic Debye model. The calculated structure at zero pressure is in good agreement with the available experimental results at low temperature. The obtained elastic constants, bulk modulus and shear modulus indicate that SmB6 is mechanically stable and behaves in a brittle manner under the applied pressure 0–20 GPa, consistent with available experimental data. In addition, the elastic-relevant properties, Young’s modulus and the Poisson ratio manifest that increasing pressure results in an enhancement in the stiffness of the compound. It is found that unlike temperature, pressure has little effect on the heat capacity of SmB6. What more important is that we observed an insulator to metal phase transition at about 5.5 GPa through the disappearance of the band gap, well consistent with the experimental data. This transition has little effect on the physical properties of SmB6. |
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| Keywords: | SmB6 electronic structure phase transition elastic properties first-principle calculation |
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