Abstract
Abstract
The first-principles plane wave pseudopotential method based on density functional theory was used to study four SiC(111)/Mg(0001) interface models, and the ideal work of adhesion, charge density distribution, charge density difference and Mulliken population of the four interface models were calculated. The calculation results show that the structure of four interface models has not changed significantly, except for the more or less decrease in the interface spacing after geometry optimization. The Center-site interface of the C-terminated has the largest work of adhesion and the smallest interface spacing, which is the most stable structure among the four models. The calculation of the electronic structure shows that interfacial bonding of these two terminated interfaces of Center-site is a mixture of covalent and ionic bonds.