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Cite this article as: Gong Tie-Fu,Liu Jun-Nan,Song Shu-Peng,Wu Run. First-principle study of elastic constants and electronic structure of β-InSe under high pressure [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 89 (in Chinese)
First-principle study of elastic constants and electronic structure of β-InSe under high pressure
Hits 272  Download times 51  Received:December 19, 2018  Revised:January 18, 2019
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Key Words   First-principle  β-InSe  Elastic constants  Mechanical properties  Electron structure
Author NameAffiliationE-mail
Gong Tie-Fu 武汉科技大学  
Liu Jun-Nan 武汉科技大学  
Song Shu-Peng 武汉科技大学 spsong@wust.edu.cn 
Wu Run 武汉科技大学  
Abstract
    Effect of high pressure on elastic constants, mechanical properties and electronic structures of β-InSe have been investigated by using first-principle calculation method based on density functional theory. With the pressure increased in the range of 0~20GPa, lattice parameters and volume of β-InSe decreased gradually. Within the range of 0~12GPa, G, E, B and V increased with the increase of pressure, and decreased significantly at 16GPa. G, E and B decreased by 34.9%, 53.3% and 82.9%, respectively. With the increase of pressure, the charge density between Se-In and In-In atoms increases, the covalent bond between Se-In atoms strengthens and the interlayer spacing decreases. In addition, the band gap of β-InSe is disappeared at 20GPa, which indicate that a semiconductor-semimetal phase transition have taken place.

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