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