First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium

Table 1

Experimental and calculated lattice constants (Å) for 𝛼-Zr.

	𝑎	𝑐/𝑎
This work	3.231	1.600
PW91/PAW [30]	3.213	1.605
PW91/UPP [31]	3.23	1.604
PW91/UPP [32]	3.223	1.606
Exp. [33]	3.23	1.593