原子与分子物理学报2021，Vol.38Issue(3)：143-150,8.DOI:10.19855/j.1000-0364.2021.036004
三方结构MgSiO3(0001)表面的几何结构,电子结构及表面能
Geometric structures, electronic properties and surface energies of trigonal MgSiO3 (0001) surfaces
摘要
Abstract
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 △μMg shows that the termination Mge is predominant.关键词
密度泛函理论/MgSiO3/表面/电子结构Key words
Density functional theory/MgSiO3/Surfaces/Electronic structure分类
化学化工引用本文复制引用
蒋城露,刘福生,唐斌,刘其军,张明建..三方结构MgSiO3(0001)表面的几何结构,电子结构及表面能[J].原子与分子物理学报,2021,38(3):143-150,8.基金项目
国防科技重点实验室基金(6142A03182008) （6142A03182008）
中央高校基本科研业务费专项基金(2682019LK07) （2682019LK07）
