Research Article
Nonlinear Elasticity of Borocarbide Superconductor YNi2B2C: A First-Principles Study
Table 2
Calculated lattice parameters at
= 0 K and
= 0 GPa compared with the experimental data and other theoretical results.
| Ref. number | Methods | /Å | /Å | / | |
| Present | VASP ultrasoft GGA | 3.543 | 10.428 | 2.943 | 0.358 | VASP ultrasoft LDA | 3.478 | 10.188 | 2.929 | 0.355 | [1] | LMTO | 3.507 | 10.485 | 2.937 | 0.353 | [3] | CASTEP ultrasoft GGA | 3.597 | 10.433 | 2.9 | 0.358 | CASTEP ultrasoft LDA | 3.477 | 10.232 | 2.943 | | CASTEP OTF GGA | 3.541 | 10.482 | 2.960 | | CASTEP OTF LDA | 3.479 | 10.256 | 2.948 | | CASTEP norm-conserving GGA | 3.667 | 10.947 | 2.985 | | CASTEP norm-conserving LDA | 3.726 | 10.617 | 2.849 | | [10] | Exp. (neutron scattering) | 3.51 | 10.53 | 3.0 | | [11] | Exp. (X-ray diffraction, 300 K) | 3.524 | 10.545 | 2.992 | 0.375 | [32] | Exp. (X-ray reflections) | 3.526 | 10.543 | 2.990 | 0.358 | [33] | Exp. (single crystal diffraction) | 3.5258 | 10.5425 | 2.990 | 0.1409 |
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