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Theoretical study of nitrogen vacancies in
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10.1063/1.1854744
/content/aip/journal/apl/86/3/10.1063/1.1854744
http://aip.metastore.ingenta.com/content/aip/journal/apl/86/3/10.1063/1.1854744

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

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.

Tables

Generic image for table
Table I.

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.

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/content/aip/journal/apl/86/3/10.1063/1.1854744
2005-01-12
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of nitrogen vacancies in Ti4AlN3
http://aip.metastore.ingenta.com/content/aip/journal/apl/86/3/10.1063/1.1854744
10.1063/1.1854744
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