Yan, XH , Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China
部门归属:
[Zhu, ZH; Yan, XH; Guo, ZH; Yang, YR] Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China; [Yan, XH] Chinese Acad Sci, Interdisciplinary Ctr Theoret Studies, Beijing 100080, Peoples R China; [Yan, XH] Chinese Acad Sci, Inst Theoret Phys, Beijing 100080, Peoples R China
英文摘要:
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 prefer-red to be Mg-terminated MgO(111)-(1 x 1)-B-Mg-B-structure, where B atom is bonded to Mg atom at a hollow (top) site in interface. (C) 2007 Elsevier B.V. All rights reserved.
Zhu, Z. H.,Yan, X. H.,Guo, Z. H.,et al. First-principles study of MgB2 film on the MgO(111) polar surface[J]. PHYSICS LETTERS A,2008,372(10):1671-1675.
