Open AccessFirst-principles calculation of the interface stability of 3C-SiC(111)/Mg(0001)
Author(s) -
Lv Zhao,
Junping Yao
Publication year - 2020
Publication title -
iop conference series. earth and environmental science
Language(s) - English
Resource type - Journals
eISSN - 1755-1307
pISSN - 1755-1315
DOI - 10.1088/1755-1315/585/1/012192
Subject(s) - pseudopotential , charge density , materials science , density functional theory , interface (matter) , ionic bonding , mulliken population analysis , charge (physics) , covalent bond , adhesion , work (physics) , electronic structure , plane (geometry) , plane wave , stability (learning theory) , computational chemistry , crystallography , condensed matter physics , chemistry , geometry , thermodynamics , physics , composite material , ion , mathematics , computer science , optics , quantum mechanics , organic chemistry , capillary number , machine learning , capillary action
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.