Atomic structure and stability of AlN(0001) and (000̱1) surfaces. Northrup, J. E., Di Felice, R., & Neugebauer, J. Physical Review B, 55(20):13878–13883, May, 1997. ![Atomic structure and stability of AlN(0001) and (000̱1) surfaces [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex We report first-principles calculations of the relative formation energies for possible reconstructions of the AlN(0001) and AlN(000̱1) surfaces. Structural models with 2×2 symmetry and satisfying the electron counting rule, as well as metallic surfaces with 1×1 symmetry, have been considered. For AlN(0001) both Al-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(000̱1) surface the 2×2 Al-H3 adatom model is stable in N-rich conditions, while under Al-rich conditions a one-monolayer adlayer of Al is favored.
@article{northrup_atomic_1997,
title = {Atomic structure and stability of {AlN}(0001) and (000̱1) surfaces},
volume = {55},
url = {http://link.aps.org/doi/10.1103/PhysRevB.55.13878},
doi = {10.1103/PhysRevB.55.13878},
abstract = {We report first-principles calculations of the relative formation energies for possible reconstructions of the AlN(0001) and AlN(000̱1) surfaces. Structural models with 2×2 symmetry and satisfying the electron counting rule, as well as metallic surfaces with 1×1 symmetry, have been considered. For AlN(0001) both Al-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(000̱1) surface the 2×2 Al-H3 adatom model is stable in N-rich conditions, while under Al-rich conditions a one-monolayer adlayer of Al is favored.},
number = {20},
urldate = {2013-09-18},
journal = {Physical Review B},
author = {Northrup, John E. and Di Felice, R. and Neugebauer, Jörg},
month = may,
year = {1997},
pages = {13878--13883},
}
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