کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1865133 | 1530637 | 2007 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Electronic structure of half-Heusler semiconductor LiBeN Electronic structure of half-Heusler semiconductor LiBeN](/preview/png/1865133.png)
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.
Journal: Physics Letters A - Volume 367, Issues 4–5, 30 July 2007, Pages 389–393