Elastic and electronic properties of YNi2B2C under pressure from first principles

Peng Wang, Chang Ge Piao, Rui Ying Meng, Yan Cheng, Guang Fu Ji

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5 Scopus citations


The elastic and electronic structure properties of YNi2B 2C under pressure are investigated by performing the generalized gradient approximation (GGA) and local density approximation (LDA) correction scheme in the frame of density functional theory (DFT). The pressure dependences of the normalized lattice parameters a/a0 and c/c0, the ratio c/a, and the normalized primitive volume V/V0 of YNi 2B2C are also obtained. The lattice constants and bulk modulus obtained are in agreement with the available experimental and other theoretical data. We have also studied the pressure dependences of elastic properties. It is found that, as pressure increases, the elastic constants C11, C33, C66, C12, and C 13 increase, the variation of elastic constant C44 is not obvious. Moreover, our compressional and shear wave velocities V L=6.99 km/s and VS=3.67 km/s as well as the Debye temperature Θ=549.7 K at 0 GPa compare favorably with the available experimental data. The pressure dependences of band structures, energy gap and density of states are also investigated.

Original languageEnglish
Pages (from-to)227-231
Number of pages5
JournalPhysica B: Condensed Matter
Issue number2
StatePublished - 15 Jan 2011
Externally publishedYes


  • Density functional theory
  • Elastic properties
  • Electronic properties
  • High pressure
  • YNi BC


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