Study of Structural and Electronic Behavior of BeH₂ as Hydrogen Storage Compound: An Ab Initio Approach

Table 1

Calculated structural parameters, bulk modulus 𝐵  and its pressure derivative 𝐵^′₀, and energy for orthorhombic BeH₂ are listed with available references.

Compound	Lattice parameter (in Å)			𝐵 (in Gpa)	𝐵^′0	𝐸 (in Ry)	Reference
	𝑎	𝑏	𝑐
BeH2	9.246	4.235	7.846	53.24	5.0	−191.285
	9.082	4.160	7.707				[3, 4]
	8.982	4.156	7.645	23.79			[5, 6]
BeH2 + 2H	9.475	4.341	8.091	50.42	3.2	−193.202
BeH2 + 4H	10.078	4.616	8.553	40.04	2.9	−194.901