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In this article, by using the first-principles calculations based on density functional theory (DFT), we investigate the structural, electronic and optical properties of α-Li 3 BN 2  under pressure up to 10 GPa. The obtained results indicate that the value of V/V 0  basically decreases linearly with the increase of pressure. By increasing the pressure, α-Li 3 BN 2  remains an indirect band gap semi-conductor. Although, the band gap of the α-Li 3 BN 2  increases with pressure. Besides, the optical spectra exhibit anisotropy in the  x  and  z  directions and a small blue shift under pressure.

Structural, electronic and optical properties of Li 3 BN 2 under pressure: a first-principles calculation