Atomic structure and stability of AlN(0001) and (0001) surfaces

Article

关键词: RECONSTRUCTIONS;    GAAS;    GAN;    2X2;    1ST-PRINCIPLES;   

DOI  :  10.1103/PhysRevB.55.13878

来源: SCIE

【 摘 要 】

We report first-principles calculations of the relative formation energies for possible reconstructions of the AlN(0001) and AlN(000 (1) under bar) surfaces. Structural models with 2 x 2 symmetry and satisfying the electron counting rule, as well as metallic surfaces with 1 x 1 symmetry, have been considered. For AlN(0001) both A1-T4 and N-H3 adatom models are stable within the allowed range of the Al and N chemical potential: the N-adatom structure is stable in N-rich conditions and the Al-adatom structure is most stable in Al-rich conditions. For the AlN(0001) surface the 2 x 2 A1-H3 adatom model is stable in N-rich conditions, while under Al-rich conditions a one-monolayer adlayer of Al is favored.

【 授权许可】

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