Full text loading...
Density of states (DOS) for , , and ( N vacancy) as a function of energy . Note that DOS units are states per unit cell and not states per supercell, which makes the comparison transparent.
Pair correlation function (PCF) for ( N vacancy) as obtained by the VASP code. Lines below the PDF curve indicate the experimental bond lengths given for the first nearest neighbors.
Calculated data for , , and . and are N vacancy sites given in the Wyckoff notation. Furthermore, , , , , and designate the lattice parameter, the hexagonal lattice parameters ratio, the equilibrium volume, the bulk modulus, and the formation energy for vacancies, respectively. In the case of defected structures, is given in units of . Also, and for are quoted for a single unit cell and not for a supercell used.
Article metrics loading...