The theoretical research on the bond type switch in undoped and c-doped anatase with oxygen vacancy

The thesis clarify that electronegative theory is a sutra theory. however, it can't judge accurately the keytype of anatase semi-conductor supercell and replacement of oxygen c-doped oxygen vacancy coexist anatast semi-conductor supercell. Covalent bond and blend bond are quanta domino effect, it can be explained successfully with schrodinger of atom system or electrom'c density function theory. Therefore, all the calculation is based on First principles plain wave Ultra-soft pseudo-potential technology keytype of oxygen vacancy anatase TiO₂ and replacement of oxygen c-doped oxygen vacancy coexist is discovered: the keytype of trend from covalent bond to electrovalent bond. The research shows that the switch from covalent bond to covalent bond is incorrect.