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First-principles study on the elastic, electronic and thermodynamic properties of ErNi2B2C under high pressure

Yan Xiao-Zhen Kuang Xiao-Yu Mao Ai-Jie Kuang Fang-Guang Wang Zhen-Hua Sheng Xiao-Wei

First-principles study on the elastic, electronic and thermodynamic properties of ErNi2B2C under high pressure

Yan Xiao-Zhen, Kuang Xiao-Yu, Mao Ai-Jie, Kuang Fang-Guang, Wang Zhen-Hua, Sheng Xiao-Wei
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  • Received Date:  06 December 2012
  • Accepted Date:  26 December 2012
  • Published Online:  05 May 2013

First-principles study on the elastic, electronic and thermodynamic properties of ErNi2B2C under high pressure

  • 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Fund Project:  Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 11104190), the National Natural Science Foundation of China (Grant No. 11274235) and the Doctoral Education Fund of Education Ministry of China (Grant Nos. 20100181110086, 20110181120112).

Abstract: The elastic, electronic and thermodynamic properties of the superconducting ErNi2B2C material at high pressure are investigated using the plane-wave pseudopotential density functional theory. The analysis shows the dependences of the elastic constants, bulk modulus, shear modulus, Young's modulus and elastic anisotropy factors on the applied pressure. The calculated electronic density of states (DOS) reveals that the DOS peak at the Fermi level (EF) will decrease noticeably with pressure. It can be concluded that the pressure may reduce the superconducting temperature (Tc) of ErNi2B2C since the relatively high Tc originates from the peak in the DOS. This phenomenon is also found in some other superconductors such as MgB2 and SrAlSi. Moreover, based on the quasi-harmonic Debye model, the results of the thermodynamic properties indicate that the pressure and temperature have significant influences on the thermal expansion coefficient and heat capacity.

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