Elsevier

Physics Letters A

Volume 372, Issue 10, 3 March 2008, Pages 1671-1675
Physics Letters A

First-principles study of MgB2 film on the MgO(111) polar surface

https://doi.org/10.1016/j.physleta.2007.10.040Get rights and content

Abstract

First-principles density functional calculations are applied to study the growth behavior of MgB2(0001) film on MgO(111) polar surface. The surface energy calculations show that under Mg-rich conditions, Mg-terminated MgO(111) is favored, while the O-terminated is more favorable under O-rich conditions. By exploring three typical models, we calculate the interface energy that is examined as a function of the chemical potentials of Mg. It is found that the most stable structure is preferred to be Mg-terminated MgO(111)-(1×1)-Bsingle bondMgsingle bondB-structure, where B atom is bonded to Mg atom at a hollow (top) site in interface.

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Acknowledgements

We would like to thank Prof. X.G. Gong for computational help. Also, we would like to thank Dr. Y. Xiao for helpful discussions. This work was supported by the National Natural Science Foundation of China (Grant No. 10674070), and partly by the Program for New Century Excellent Talents in University (Grant No. NCET-04-0779) and the Program for Changjiang Scholars and Innovative Research Team in University (Grant No. IRT0534).

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