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Density functional theoretical study of surface structure and adatom kinetics for wurtzite AlN
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10.1063/1.3106164
/content/aip/journal/jap/105/8/10.1063/1.3106164
http://aip.metastore.ingenta.com/content/aip/journal/jap/105/8/10.1063/1.3106164

Figures

Image of FIG. 1.
FIG. 1.

Ball and stick diagram for supercell with lattice vectors , , and showing the (a) (0001), (b) , and (c) planes. Ball and stick diagram for supercell with lattice vectors , , and showing the (d) (0001), (e) , and (f) planes.

Image of FIG. 2.
FIG. 2.

PES for (a) Al adatom and (b) N adatom on Al terminated (0001) AlN surface. (c) Ball and stick model showing migration pathway and (d) calculated relative binding energy along the migration pathway.

Image of FIG. 3.
FIG. 3.

PES for (a) Al adatom and (b) N adatom on N terminated (0001) AlN surface. (c) Ball and stick model showing migration pathway and (d) calculated relative binding energy along the migration pathway.

Image of FIG. 4.
FIG. 4.

(a) Ball and stick model and (b) PES for Al adatom on AlN surface. (c) The diffusion barrier for Al adatom along the migration pathway.

Image of FIG. 5.
FIG. 5.

(a) Ball and stick model and PES for (b) Al adatom and (c) N adatom on AlN surface. (e) The diffusion barrier for Al adatom in the [0001] direction and (f) direction. (The white and red circles show global and local minimum energy positions in PES.)

Image of FIG. 6.
FIG. 6.

(a) Ball and stick model and PES for (b) Al adatom and (c) N adatom on AlN surface. (e) The diffusion barrier for Al adatom in the direction and (f) [0001] direction. (The white circles show minimum energy positions in PES.)

Tables

Generic image for table
Table I.

Lattice constant, axial ratio, internal parameter, and bulk modulus of wurtzite GaN and AlN.

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/content/aip/journal/jap/105/8/10.1063/1.3106164
2009-04-20
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theoretical study of surface structure and adatom kinetics for wurtzite AlN
http://aip.metastore.ingenta.com/content/aip/journal/jap/105/8/10.1063/1.3106164
10.1063/1.3106164
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