三方结构MgSiO3 (0001)表面的几何结构，电子结构及表面能

本文基于密度泛函理论（DFT）计算了三角晶系钛铁矿结构MgSiO3（0001）表面的基本性质，包括了不同终止面-Mg，-Mge和-SiO3的几何结构，电子状态和能量。本文描述了模型的晶体结构和表面弛豫等结构特性。不同终止面表面的电子态密度和局部电势阐明了原子之间的化学键。分子的解离量，表面能，巨热力学势展示了不同终止面表面的热力学稳定性。计算的带隙表明，终止面Mge中的额外Mg原子使表面变得金属化，终止面SiO3中空缺的Mg原子使表面表现出P型导电。表面能的结果表明终止面Mg是最稳定的平面。此外，在富含Mg的条件下显示终止面Mge是最低势面。

Geometric structures, electronic properties and surface energies of trigonal MgSiO3 (0001) surfaces

We employ density functional theory (DFT) to calculate the geometrical, electronic, and energetic properties of termination -Mg, -Mge and -SiO3 based on the MgSiO3 (0001) surface of trigonal ilmenite structure. The geometrical structure included crystal structure and surface relaxations are considered to discuss the composition of slabs. Moreover, the density of electronic states and local potential in different terminations are computed to clarify the chemical bonds. The cleavage and surface energies are serviced to clarify the stability of slabs as well as the surface grand potential. As the result, the bandgap revealed that the extra atom Mg in termination Mge can induce metallic of surface, the termination SiO3 result in the P-type electric conduction. The surface energy indicates that the termination Mg is most stable plane. Besides, chemical potential shows that the termination Mge is predominant.