First-principles investigations on structural,electronic and elastic properties of BeSe under high pressure |
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| Institution: | 1. College of Chemical Engineering, Sichuan University, Chengdu 610065, China;2. College of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu 610059, China;1. State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an, 710049, China;2. Department of Materials Science and Engineering, National University of Singapore, 117576, Singapore;1. Faculty of Health Sciences and Medicine, Bond University, Gold Coast, QLD 4223, Australia;2. School of Dentistry and Oral Health, Griffith University, Parklands Dr, Southport, QLD 4215, Australia |
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| Abstract: | The structural, electronic and elastic properties of BeSe in both B3 and B8 structures have been studied by first-principles calculations within the generalized gradient approximation (GGA). The calculated lattice parameters and bulk modulus of BeSe are in reasonable agreement with previous results. The predicted value of phase transition pressure from B3 to B8 is 50.24 GPa, which is well in line with the experimental data (56 ± 5 GPa). The calculation of the electronic band structure shows that the energy gap is indirect for B3 and B8 phases. Especially, the elastic constants of B8 BeSe under high pressure were studied for the first time. The bulk modulus, shear modulus, compressional and shear wave velocities of B8 BeSe evaluated from elastic constants as a function of pressure were investigated. In addition, Poisson's radio, elastic anisotropy and Debye temperature were analyzed successfully. |
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| Keywords: | First-principles Electronic properties Elastic properties Phase transition BeSe |
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