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A detailed theoretical study on structural,electronic and optical properties of Mg2Si under the isotropic lattice deformation was performed based on the first-principles pseudopotential method.The results show that the isotropic lattice deformation results in a linear decrease in the energy gap for the directΓ15-Γ1 and indirectΓ15-L1 transitions from 93%to 113%,while the indirect band gapΓ15-X1 increases from 93%to 104%and then reduces over 104%.When the crystal lattice is 93%compressed and 113% stretched,the magnesium silicide is a zero-gap semiconductor.Furthermore,the isotropic lattice deformation makes the dielectric function shift and the static dielectric constant change.
A detailed theoretical study on structural, electronic and optical properties of Mg2Si under the isotropic lattice deformation was performed based on the first-principles pseudopotential method. The results show that the isotropic lattice deformation results in a linear decrease in the energy gap for the directΓ15- Γ1 and indirectΓ15-L1 transitions from 93% to 113%, while the indirect band gapΓ15-X1 increases from 93% to 104% and then reduces over 104% .When the crystal lattice is 93% compressed and 113% stretched, the magnesium silicide is a zero-gap semiconductor. Morerther, the isotropic lattice deformation makes the dielectric function shift and the static dielectric constant change.