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Effects of impurity doping on ionic conductivity and polarization phenomenon in TlBr
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10.1063/1.4793666
/content/aip/journal/apl/102/8/10.1063/1.4793666
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/8/10.1063/1.4793666

Figures

Image of FIG. 1.
FIG. 1.

Concentrations of isolated and (a), (b), and A (Eq. (7) ) (c) as functions of the concentration of the isolated extrinsic donor, , at T = 300 K. Here,  =  , where is the Fermi level in impurity-free intrinsic TlBr.

Tables

Generic image for table
Table I.

Diffusion barriers for , , , and in TlBr calculated using the PBE functionals and the experimental lattice constant (3.9842 Å) (Ref. 21 ). The diffusions of and are assumed to be assisted by and , respectively.

Generic image for table
Table II.

Binding energies (in eV) of various donor-acceptor pairs in TlBr calculated using both PBE and PBE0 functionals in three supercells of different sizes. Numbers in parenthesis are results from Ref. 18 .

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/content/aip/journal/apl/102/8/10.1063/1.4793666
2013-02-26
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effects of impurity doping on ionic conductivity and polarization phenomenon in TlBr
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/8/10.1063/1.4793666
10.1063/1.4793666
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