Structural, Elastic, and Electronic Properties of ReB₂: A First-Principles Calculation

Table 1

Calculated structural parameters of ReB₂ using LDA and GGA: a(Å), b(Å), c(Å), density (g/cm³), elastic constants (GPa), bulk modulus B (GPa), and shear anisotropy A = C ₄₄/C ₆₆, the ratio for linear compressibility coefficients k_c/k_a, and anisotropic factors and A _B compared with the experimental results.

	LDA	GGA	Expt.^(a), (b)
	2.870	2.881	2.9^(a)
	7.395	7.409	7.478^(a)
	13.08	12.96	12.68^(a)
	686	678	—
	1080	1071	—
	282	272	—
	155	144	—
	152	148	—
	266	267	—
	360	353	360^(b)
	1.02	1.02	—
	0.58	0.57	—
	1.36	1.55	—
	1.91	1.91	—

^(a)See [13].
^(b)See [4].