Elastic and electronic properties of YNi2B2C under pressure from first principles |
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| Authors: | Peng WangChang-Ge Piao Rui-Ying MengYan Cheng Guang-Fu Ji |
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| Institution: | a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
b Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China |
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| Abstract: | The elastic and electronic structure properties of YNi2B2C 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 YNi2B2C 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 C13 increase, the variation of elastic constant C44 is not obvious. Moreover, our compressional and shear wave velocities VL=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. |
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| Keywords: | Elastic properties Electronic properties High pressure YNi2B2C Density functional theory |
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