First-principles study of the polar (111) surface of Fe3O4
First-principles study of the polar (111) surface of Fe3O4
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Fe3O4 极性（111）面的第一性原理研究
DOI：
10.1103/physrevb.74.035409
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发表时间：
2006-07
影响因子：
3.7
通讯作者：
中科院分区：
文献类型：
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作者：
我们进行了系统的全势密度泛函理论研究与广义梯度和局域密度近似+U的方法在五个可能的（1x 1）终端的低指数极性（111）表面的Fe 3 O 4。应用第一性原理热力学的概念，我们分析的组成，结构和稳定性的Fe 3 O 4（111）取向的平衡与任意的氧环境。计算了非弛豫和弛豫Fe_3O_4（111）面的态密度，并与体相Fe_3O_4的态密度进行了比较。计算结果表明，Fe-oct 2-Fe-tet 1-O 1-终止的表面是积极的青睐，显示金属性能。Fe-oct 1-O2-终止的表面比其他两个Fe-终止的表面更活跃，显示半金属性质，类似于大块Fe 3 O 4。Fe-tet 1-O 1-终止的表面，O-终止的表面，和具有空位缺陷的表面都显示出金属性质。
We performed a systematic full-potential density functional theory study with the generalized gradient and local density approximation+U approaches on five possible (1x1) terminations of the low-index polar (111) surface of Fe3O4. Applying the concepts of first-principles thermodynamics, we analyze the composition, the structure, and the stability of the Fe3O4 (111) orientation at equilibrium with an arbitrary oxygen environment. The densities of states of the unrelaxed and relaxed Fe3O4 (111) surfaces were calculated and compared with that of bulk Fe3O4. The calculations reveal that the Fe-oct2-Fe-tet1-O1-terminated surface is energetically favored, showing metallic properties. The Fe-oct1-O2-terminated surface is more active than the other two Fe-terminated surfaces, showing half-metallic properties, similar to bulk Fe3O4. The Fe-tet1-O1-terminated surface, the O-terminated surfaces, and the surfaces with vacancy defects all show metallic properties.