Abstract
The first-principles linear combination of atomic orbitals method implemented in the CRYSTAL code has been applied to compute equilibrium lattice constant and bulk modulus of α-Be3P2. The electronic band structure calculations are also performed to report bandgap. The properties are computed at the level of density functional theory and hybrid calculation. The effect of pressure on the bandgap is studied and the pressure coefficient and volume deformation potential are computed. The computed lattice parameters are well in agreement with the experimentally reported data. Band structure calculation at the level of density functional theory reveals that α-Be3P2 is a direct bandgap semiconductor with Eg = 2.39 eV. The pressure dependent calculations show that the bandgap decreases almost linearly with pressure giving negative value of pressure coefficient.
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