Electronic structure of half-Heusler semiconductor LiBeN

A new cubic half-Heusler structure LiBeN can be derived from the zinc-blende BN, and has a similar band structure to BN. The structural, elastic properties and band structures of LiBeN and zinc-blende BN were studied using the full potential augmented plane wave plus local orbitals method within density functional theory. The conduction band modifications of LiBeN, compared to its zinc-blende analog BN, were discussed. For both BN and LiBeN, the valence band top is at the Γ point. For BN and α-LiBeN (Li+ near the anion), the conduction band minimum is at the X point. The β-LiBeN (Li+ near the cation) has the conduction band minimum at the L point, due to the increase (decrease) of conduction band bottom energy at X (L) point, relative to Γ point. The band gaps of LiBeN decrease compared to BN. The total energy calculations show the α phase to be more stable than the β phase for LiBeN.