Structural stability of BeH[sub 2] at high pressures

Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H.
January 2004
Applied Physics Letters;1/5/2004, Vol. 84 Issue 1, p34
Academic Journal
The electronic structure and structural stability of BeH[sub 2] are studied using first-principles density-functional calculation. The calculated structural parameters for α-BeH[sub 2] at the equilibrium volume are in very good agreement with experiments. At higher pressures α-BeH[sub 2] successively undergoes four structural transitions: (i) α- to β-BeH[sub 2] at 7.07 GPa; (ii) β- to γ-BeH[sub 2] at 51.41 GPa; (iii) γ- to δ-BeH[sub 2] at 86.56 GPa; and (iv) δ- to ε-BeH[sub 2] at 97.55 GPa [an effective two-phase (γ and δ) region is found at 73.71–86.56 GPa]. Density of states studies reveal that BeH[sub 2] remains insulating up to 100 GPa whereupon anomalous changes are seen in the band-gap region with increasing pressure. © 2004 American Institute of Physics.


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