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Diffusion of E centers in germanium predicted using GGA+U approach
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10.1063/1.3625939
/content/aip/journal/apl/99/7/10.1063/1.3625939
http://aip.metastore.ingenta.com/content/aip/journal/apl/99/7/10.1063/1.3625939

Figures

Image of FIG. 1.
FIG. 1.

The band structure of Ge calculated using (a) the GGA, (b) the GGA + U, and (c) the HSE06 approaches.

Image of FIG. 2.
FIG. 2.

(Color online) The formation energies of the V and the E centers, with respect to the Fermi Energy, using the GGA + U approach.

Image of FIG. 3.
FIG. 3.

(Color online) Diffusion path of the E centers using the NEB technique and the GGA + U approach for (a) the neutral and (b) the singly negatively charged E centers. On the top of the figures is the ring mechanism of diffusion for the DV pair (D = black circles and V = squares) projected onto the (111) surface of Ge.

Tables

Generic image for table
Table I.

Calculated ionization energies for the E centers (eV).

Generic image for table
Table II.

Calculated (GGA + U) binding (for the formal and split-V configurations), migration enthalpies (), and activation enthalpies (Qa ) for the E centers (in eV) in their neutral and negative charge states. For comparison, experimental Qa from SIMS analyzes are given in parenthesis.

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/content/aip/journal/apl/99/7/10.1063/1.3625939
2011-08-17
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Diffusion of E centers in germanium predicted using GGA+U approach
http://aip.metastore.ingenta.com/content/aip/journal/apl/99/7/10.1063/1.3625939
10.1063/1.3625939
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