External strain effect on the electronic and mechanical properties of the superconductor Nb2InC |
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| Institution: | 1. College of Aerospace and Civil Engineering, Harbin Engineering University, Harbin 150001, People''s Republic of China;2. School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275, People''s Republic of China;1. School of Marine Science and Technology, Northwestern Polytechnical University, #127 Youyixilu, Xi''an, 710072, China;2. Research & Development Institute of Northwestern Polytechnical University in Shenzhen, #45, South Road Nine, Nanshan District, Shenzhen, 518057, China;1. Key Laboratory of Preparation and Applications of Environmental Friendly Materials of the Ministry of Education, Jilin Normal University, Siping136000, Jilin Province, PR China;2. Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Jilin Normal University, Siping 136000, Jilin Province, PR China;3. Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, PR China;4. University of Chinese Academy of Sciences, Beijing 100049, PR China |
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| Abstract: | We use first-principles method to investigate the effects of external strain ε on the structural, mechanical and electronic properties for the superconductor Nb2InC. The results show that the tensile strain induces an isostructural phase transition in Nb2InC. The elastic constants Cij, bulk modulus B, shear modulus G, Young's moduli E, and Poisson ratio vij of Nb2InC were also investigated in the range from ε=?10% to ε=10%. It indicates that Nb2InC is mechanically stable under external strain, and its brittle–ductile transition occurs at ε=3.5%. Moreover, Nb2InC gets a negative Poisson ratio at ε=4%. The calculated electronic structures indicate that the Nb–C bonding is stronger than Nb–In bonding in Nb2InC. The energy band structures and densities of states of strained Nb2InC were also calculated and discussed in detail. From these calculations, it is clear that the related properties of Nb2InC can be easily tuned by strain. Therefore, our findings are very useful to tailor the physical properties of Nb2InC by using strain engineering. |
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| Keywords: | Ceramics Electronic structure Elastic properties |
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